cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652830
title: Materials Data on USb2F15 by Materials Project

description: USb2F15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two USb2F15 clusters. U5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of U–F bond distances ranging from 2.01–2.66 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.87–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.03 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one U5+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom.
DOI: 10.17188/1652831
title: Materials Data on LaTl(PS3)2 by Materials Project

description: LaTl(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.69 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom.
DOI: 10.17188/1652833
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.17 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.
DOI: 10.17188/1652834
title: Materials Data on W(NCl3)2 by Materials Project

description: WCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four tungsten(vi) chloride molecules.
DOI: 10.17188/1652835
title: Materials Data on Zr5Sn by Materials Project

description: Zr5Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to nine Zr and three equivalent Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent ZrZr9Sn3 cuboctahedra, corners with nine equivalent SnZr12 cuboctahedra, edges with eighteen ZrZr9Sn3 cuboctahedra, faces with three equivalent SnZr12 cuboctahedra, and faces with seventeen ZrZr9Sn3 cuboctahedra. There are six shorter (3.19 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.21 Å. In the second Zr site, Zr is bonded to ten Zr and two equivalent Sn atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent ZrZr10Sn2 cuboctahedra, edges with four equivalent SnZr12 cuboctahedra, edges with fourteen ZrZr9Sn3 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen ZrZr9Sn3 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.26 Å) Zr–Zr bond lengths. Both Zr–Sn bond lengths are 3.14 Å. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent ZrZr9Sn3 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr10Sn2 cuboctahedra, faces with two equivalent SnZr12 cuboctahedra, and faces with eighteen ZrZr9Sn3 cuboctahedra.
DOI: 10.17188/1652837
title: Materials Data on Li4MnGe2S7 by Materials Project

description: Li4MnGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.54 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.43 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.34 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the sixth S2- site, S2- is bonded to two Li1+ and two Ge4+ atoms to form corner-sharing SLi2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra.
DOI: 10.17188/1652838
title: Materials Data on Sr2NbCoO6 by Materials Project

description: Sr2CoNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. All Sr–O bond lengths are 2.83 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Co3+ atom.
DOI: 10.17188/1652839
title: Materials Data on ReBW by Materials Project

description: BReW1 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to eight equivalent Re and four equivalent B atoms. There are a spread of W–Re bond distances ranging from 2.91–3.01 Å. All W–B bond lengths are 2.38 Å. Re is bonded in a 4-coordinate geometry to eight equivalent W, three equivalent Re, and four equivalent B atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Re–Re bond lengths. All Re–B bond lengths are 2.37 Å. B is bonded in a 10-coordinate geometry to four equivalent W and four equivalent Re atoms.
DOI: 10.17188/1652840
title: Materials Data on HfMg3 by Materials Project

description: Mg3Hf is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Hf atoms. All Mg–Hf bond lengths are 3.05 Å. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1652841
title: Materials Data on Pm2CoNi by Materials Project

description: Pm2CoNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Pm–Co bond lengths are 2.97 Å. All Pm–Ni bond lengths are 2.97 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1652842
title: Materials Data on SrZnGe by Materials Project

description: SrZnGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing SrZn6Ge6 cuboctahedra. All Sr–Zn bond lengths are 3.43 Å. All Sr–Ge bond lengths are 3.43 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms.
DOI: 10.17188/1652843
title: Materials Data on ZnBiSbO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652844
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.15 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.93 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.60 Å) and one longer (2.67 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.75 Å) and one longer (2.78 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms.
DOI: 10.17188/1652845
title: Materials Data on Tb2InNi2 by Materials Project

description: Tb2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.83 Å) and two longer (2.93 Å) Tb–Ni bond lengths. All Tb–In bond lengths are 3.33 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–In bond length is 2.84 Å. In is bonded in a distorted q6 geometry to eight equivalent Tb and two equivalent Ni atoms.
DOI: 10.17188/1652846
title: Materials Data on Rb2LiPrCl6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652847
title: Materials Data on SrMgPb by Materials Project

description: SrMgPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.49–3.57 Å. Mg is bonded to four equivalent Pb atoms to form a mixture of distorted edge and corner-sharing MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 3.04–3.14 Å. Pb is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.
DOI: 10.17188/1652848
title: Materials Data on TmMgAg by Materials Project

description: MgTmAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.79 Å) and two longer (2.94 Å) Mg–Ag bond lengths. Tm is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.09 Å) and one longer (3.17 Å) Tm–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.
DOI: 10.17188/1652849
title: Materials Data on Pm3Pr by Materials Project

description: Pm3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Pr atoms to form PmPm8Pr4 cuboctahedra that share corners with four equivalent PrPm12 cuboctahedra, corners with fourteen equivalent PmPm8Pr4 cuboctahedra, edges with six equivalent PrPm12 cuboctahedra, edges with twelve equivalent PmPm8Pr4 cuboctahedra, faces with four equivalent PrPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Pr4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.67–3.69 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Pm–Pr bond lengths. Pr is bonded to twelve equivalent Pm atoms to form PrPm12 cuboctahedra that share corners with six equivalent PrPm12 cuboctahedra, corners with twelve equivalent PmPm8Pr4 cuboctahedra, edges with eighteen equivalent PmPm8Pr4 cuboctahedra, faces with eight equivalent PrPm12 cuboctahedra, and faces with twelve equivalent PmPm8Pr4 cuboctahedra.
DOI: 10.17188/1652850
title: Materials Data on Sr3(VN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652851
title: Materials Data on MnH9CNCl3O2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652853
title: Materials Data on ZrTiCN by Materials Project

description: ZrTiCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.30 Å. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Ti–C bond lengths are 2.19 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Ti4+ atoms to form CZr3Ti3 octahedra that share corners with six equivalent NZr3Ti3 octahedra, edges with six equivalent CZr3Ti3 octahedra, and edges with six equivalent NZr3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent Zr3+ and three equivalent Ti4+ atoms to form NZr3Ti3 octahedra that share corners with six equivalent CZr3Ti3 octahedra, edges with six equivalent CZr3Ti3 octahedra, and edges with six equivalent NZr3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1652854
title: Materials Data on GdFe11W by Materials Project

description: GdWFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to one W and nineteen Fe atoms. The Gd–W bond length is 3.20 Å. There are a spread of Gd–Fe bond distances ranging from 3.01–3.26 Å. W is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with eight equivalent FeGd2Fe9W cuboctahedra, edges with six FeGd2Fe10 cuboctahedra, and faces with eight equivalent FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent W, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, one W, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, one W, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Gd, one W, and twelve Fe atoms. All Fe–Fe bond lengths are 2.91 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent W, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å.