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DOE OSTI2020

Materials Data on PmGdIn2 by Materials Project

GdPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.32 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErHg2 by Materials Project

ErGdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.23 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdBi3 by Materials Project

GdBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing GdBi12 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.60 Å) Gd–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Gd atoms.

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Materials Data on GdBC by Materials Project

GdBC crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four GdBC sheets oriented in the (0, 1, 0) direction. Gd is bonded in a distorted square co-planar geometry to four equivalent C atoms. All Gd–C bond lengths are 2.46 Å. B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.50 Å. C is bonded to four equivalent Gd and one B atom to form a mixture of distorted corner and edge-sharing CGd4B square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdF4 by Materials Project

NaGdF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.42 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.36–2.41 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the seventh F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on GdCl by Materials Project

GdCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Cl atoms. There are one shorter (2.75 Å) and three longer (2.92 Å) Gd–Cl bond lengths. Cl is bonded in a 4-coordinate geometry to four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InS6 by Materials Project

Gd3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.75–2.94 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. All In–S bond lengths are 2.63 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.75 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with seven SGd3In2 trigonal bipyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with two equivalent SGd4In square pyramids, corners with five SGd3In2 trigonal bipyramids, an edgeedge with one SGd4In square pyramid, and edges with three equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In2 trigonal bipyramids, edges with two equivalent SGd4In square pyramids, and edges with five SGd3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on GdLuAg2 by Materials Project

LuGdAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.15 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.15 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyIr2 by Materials Project

DyGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Dy–Ir bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdLuIr2 by Materials Project

LuGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.95 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.95 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaGd3(Co4O11)2 by Materials Project

Ba4CaGd3(Co4O11)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. Ca2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.74 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.50–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.44–2.64 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.48–2.61 Å. There are two inequivalent Co+3.12+ sites. In the first Co+3.12+ site, Co+3.12+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the second Co+3.12+ site, Co+3.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Co+3.12+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Gd3+, and two equivalent Co+3.12+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Ca2+, one Gd3+, and two Co+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Gd3+, and two Co+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Co+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, one Gd3+, and two equivalent Co+3.12+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three Gd3+, and two equivalent Co+3.12+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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DOE OSTI2020

Materials Data on GdDyZn2 by Materials Project

DyGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.11 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmGdCu2 by Materials Project

GdPmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 3.10 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pm–Cu bond lengths are 3.10 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGdCd2 by Materials Project

CaGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.30 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.30 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Gd by Materials Project

GdCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Ce atoms to form GdCe12 cuboctahedra that share corners with twelve equivalent GdCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Gd4 cuboctahedra, faces with six equivalent GdCe12 cuboctahedra, and faces with twelve equivalent CeCe8Gd4 cuboctahedra. All Gd–Ce bond lengths are 3.42 Å. Ce is bonded to four equivalent Gd and eight equivalent Ce atoms to form CeCe8Gd4 cuboctahedra that share corners with twelve equivalent CeCe8Gd4 cuboctahedra, edges with eight equivalent GdCe12 cuboctahedra, edges with sixteen equivalent CeCe8Gd4 cuboctahedra, faces with four equivalent GdCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Gd4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGdRh2 by Materials Project

TbGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.99 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Gd atoms.

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Materials Data on GdZrSb by Materials Project

GdZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.14 Å) and one longer (3.25 Å) Gd–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdAg2 by Materials Project

GdSmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.20 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Sm–Ag bond lengths are 3.20 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.

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