cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266796
title: Materials Data on CeMg2Cu9 by Materials Project

description: CeMg2Cu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.88–2.96 Å. Ce is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.25 Å) Ce–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuCe2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are six shorter (2.53 Å) and three longer (2.91 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. All Cu–Cu bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Ce, and seven Cu atoms to form CuCe2Mg3Cu7 cuboctahedra that share corners with seventeen CuCe2Mg3Cu7 cuboctahedra, edges with eight equivalent CuCe2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.54 Å) Cu–Cu bond lengths.
DOI: 10.17188/1266797
title: Materials Data on Ba3ZnIr2O9 by Materials Project

description: Ba3ZnIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.93 Å) and six longer (2.98 Å) Ba–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ir–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Zn2+ atom.
DOI: 10.17188/1266798
title: Materials Data on ZnCdC4(SeN)4 by Materials Project

description: CdZnC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cd–Se bond lengths are 2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. Se2- is bonded in a distorted L-shaped geometry to one Cd2+ and one C4+ atom.
DOI: 10.17188/1266799
title: Materials Data on CdHgC4(SeN)4 by Materials Project

description: HgCdC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.74 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1266800
title: Materials Data on Cs2CuH12(SO7)2 by Materials Project

description: Cs2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.11 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.42 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Cu2+, and two H1+ atoms.
DOI: 10.17188/1266801
title: Materials Data on CsYbCoSe3 by Materials Project

description: CsYbCoSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.17 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.91 Å) and four longer (2.93 Å) Yb–Se bond lengths. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are two shorter (2.32 Å) and two longer (2.48 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Co2+ atom.
DOI: 10.17188/1266802
title: Materials Data on Cs2NaHoCl6 by Materials Project

description: Cs2NaHoCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ho3+ atom.
DOI: 10.17188/1266804
title: Materials Data on CaZn3Ni2 by Materials Project

description: CaNi2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.13 Å. There are six shorter (3.21 Å) and six longer (3.31 Å) Ca–Zn bond lengths. Ni is bonded in a 9-coordinate geometry to three Ca and six Zn atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Ni4 cuboctahedra. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms.
DOI: 10.17188/1266806
title: Materials Data on Eu(TmSe2)2 by Materials Project

description: EuTm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tm–Se bond distances ranging from 2.78–2.86 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tm–Se bond distances ranging from 2.80–2.86 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.16–3.41 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Tm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Eu2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1266807
title: Materials Data on SnSO4 by Materials Project

description: SnSO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnSO4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Sn–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom.
DOI: 10.17188/1266809
title: Materials Data on KNb2PS10 by Materials Project

description: KNb2PS10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom.
DOI: 10.17188/1266810
title: Materials Data on K3Nd(PS4)2 by Materials Project

description: K3Nd(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.87 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.71 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.69 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom.
DOI: 10.17188/1266864
title: Materials Data on Gd(CoSi)2 by Materials Project

description: Gd(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.04 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1266865
title: Materials Data on Gd(FeSi)2 by Materials Project

description: GdFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.10 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.60 Å.
DOI: 10.17188/1266866
title: Materials Data on Gd(CoGe)2 by Materials Project

description: GdCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Gd–Co bond lengths are 3.23 Å. All Gd–Ge bond lengths are 3.11 Å. Co is bonded to four equivalent Gd and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoGd4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1266867
title: Materials Data on DyGa3Ni2 by Materials Project

description: DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Dy–Ni bond lengths are 3.10 Å. There are six shorter (3.20 Å) and six longer (3.30 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Ga atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–Ga bond lengths are 3.32 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four equivalent Ni, and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Ni, and four equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1266868
title: Materials Data on Nb6Fe16Si7 by Materials Project

description: Fe16Nb6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.75 Å) and four longer (2.78 Å) Nb–Fe bond lengths. All Nb–Si bond lengths are 2.86 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Nb, six Fe, and three equivalent Si atoms. There are three shorter (2.42 Å) and three longer (2.47 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.30 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent Nb, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.70 Å. There are one shorter (2.34 Å) and three longer (2.47 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Nb and eight Fe atoms to form a mixture of face and corner-sharing SiNb4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1266869
title: Materials Data on Ta6Fe16Si7 by Materials Project

description: Fe16Ta6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Ta–Fe bond lengths. All Ta–Si bond lengths are 2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent Ta, six Fe, and four Si atoms. There are three shorter (2.47 Å) and three longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.32 Å) and three longer (2.46 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ta, six Fe, and three equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. All Fe–Si bond lengths are 2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ta and eight Fe atoms to form a mixture of corner and face-sharing SiTa4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1266870
title: Materials Data on Zr5Sn4 by Materials Project

description: Zr5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrSn7 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.90–3.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.