cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204990
title: Materials Data on ZrCu5 by Materials Project

description: Cu5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.84 Å) and four longer (2.96 Å) Zr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Cu atoms. All Cu–Cu bond lengths are 2.83 Å. In the second Cu site, Cu is bonded to three equivalent Zr and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuZr3Cu9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Cu–Cu bond lengths.
DOI: 10.17188/1204991
title: Materials Data on DyGa by Materials Project

description: DyGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.06–3.23 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Dy and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å.
DOI: 10.17188/1204992
title: Materials Data on DyInPd2 by Materials Project

description: DyPd2In 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 Pd atoms. All Dy–Pd bond lengths are 2.95 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent In atoms. All Pd–In bond lengths are 2.95 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1204993
title: Materials Data on ErMg2 by Materials Project

description: ErMg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Er atoms to form a mixture of corner, edge, and face-sharing MgEr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Er bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Er atoms to form a mixture of corner, edge, and face-sharing MgEr6Mg6 cuboctahedra. There are two shorter (2.93 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are two shorter (3.50 Å) and four longer (3.52 Å) Mg–Er bond lengths. Er is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Er atoms. There are one shorter (3.64 Å) and three longer (3.69 Å) Er–Er bond lengths.
DOI: 10.17188/1204994
title: Materials Data on Er2Ni17 by Materials Project

description: Er2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.11 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.89–3.21 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Er and nine Ni atoms to form distorted NiEr3Ni9 cuboctahedra that share corners with fifteen NiEr2Ni10 cuboctahedra, edges with eight NiEr3Ni9 cuboctahedra, and faces with ten NiEr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Er and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.70 Å. In the third Ni site, Ni is bonded to two equivalent Er and ten Ni atoms to form a mixture of corner, edge, and face-sharing NiEr2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Er and ten Ni atoms. There are one shorter (2.35 Å) and one longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1204995
title: Materials Data on ErTlPd by Materials Project

description: ErPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Er–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Er–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.82 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.91 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.
DOI: 10.17188/1204996
title: Materials Data on TbNiC2 by Materials Project

description: TbNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Tb–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Ni–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Tb4+, two equivalent Ni2+, and one C3- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1204997
title: Materials Data on Er2Pt by Materials Project

description: Er2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing ErPt4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.93 Å) Er–Pt bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.81 Å) and two longer (3.04 Å) Er–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Er atoms.
DOI: 10.17188/1204998
title: Materials Data on ErSnPt2 by Materials Project

description: ErPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are six shorter (3.00 Å) and two longer (3.08 Å) Er–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent Er and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. Sn is bonded to six equivalent Pt atoms to form distorted edge-sharing SnPt6 cuboctahedra.
DOI: 10.17188/1204999
title: Materials Data on Er7Rh3 by Materials Project

description: Er7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both Er–Rh bond lengths are 2.80 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Er–Rh bond lengths are 2.78 Å. Rh is bonded in a 6-coordinate geometry to six Er atoms.
DOI: 10.17188/1205000
title: Materials Data on ErSn2 by Materials Project

description: ErSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.15–3.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.
DOI: 10.17188/1205001
title: Materials Data on ErZn12 by Materials Project

description: ErZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.15–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.87 Å. In the second Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnEr2Zn10 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Er and nine Zn atoms. The Zn–Zn bond length is 2.60 Å.
DOI: 10.17188/1205002
title: Materials Data on Er6Zn23 by Materials Project

description: Er6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.08–3.21 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Er and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.76 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and nine Zn atoms. There are three shorter (2.58 Å) and three longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. In the fourth Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner and face-sharing ZnEr4Zn8 cuboctahedra.
DOI: 10.17188/1205003
title: Materials Data on DySnPd by Materials Project

description: DyPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Dy–Pd bond distances ranging from 3.12–3.41 Å. There are a spread of Dy–Sn bond distances ranging from 3.21–3.33 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.89 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Pd atoms.
DOI: 10.17188/1205004
title: Materials Data on Zr3Co by Materials Project

description: Zr3Co crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four Zr3Co ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.59 Å. Co is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1205005
title: Materials Data on Sm4S3N2 by Materials Project

description: Sm4N2S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three S2- atoms. There are one shorter (2.31 Å) and two longer (2.39 Å) Sm–N bond lengths. There are one shorter (2.97 Å) and two longer (3.00 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form a mixture of distorted edge and corner-sharing SmS5N octahedra. The corner-sharing octahedral tilt angles are 0°. The Sm–N bond length is 2.22 Å. There are a spread of Sm–S bond distances ranging from 2.79–3.13 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share a cornercorner with one SSm6 octahedra, corners with seven equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, edges with two equivalent SSm6 octahedra, an edgeedge with one SSm5 square pyramid, and edges with two equivalent NSm4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sm3+ atoms to form SSm6 octahedra that share corners with four equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, edges with two equivalent SSm6 octahedra, edges with six equivalent SSm5 square pyramids, and edges with four equivalent NSm4 tetrahedra. In the second S2- site, S2- is bonded to five Sm3+ atoms to form SSm5 square pyramids that share corners with two equivalent SSm6 octahedra, corners with seven equivalent NSm4 tetrahedra, edges with three equivalent SSm6 octahedra, edges with four equivalent SSm5 square pyramids, and an edgeedge with one NSm4 tetrahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1205006
title: Materials Data on DyRh5 by Materials Project

description: DyRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Dy–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Dy and eight Rh atoms to form a mixture of edge, corner, and face-sharing RhDy4Rh8 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Dy and nine Rh atoms. All Rh–Rh bond lengths are 3.03 Å.
DOI: 10.17188/1205007
title: Materials Data on DySi2Rh3 by Materials Project

description: DyRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Dy–Rh bond lengths are 3.32 Å. All Dy–Si bond lengths are 3.19 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Rh atoms.
DOI: 10.17188/1205008
title: Materials Data on Dy5Ru2 by Materials Project

description: Dy5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.74–3.40 Å. In the second Dy site, Dy is bonded to four equivalent Ru atoms to form distorted edge-sharing DyRu4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Dy–Ru bond lengths. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.83–3.04 Å. Ru is bonded in a 7-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1205009
title: Materials Data on Dy5Sn3 by Materials Project

description: Dy5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.09–3.57 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Dy–Sn bond lengths are 3.21 Å. Sn is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1205010
title: Materials Data on Dy11Sn10 by Materials Project

description: Dy11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted face, edge, and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.08–3.46 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 2.94–3.59 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.41–3.82 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.07–3.28 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Dy atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Dy and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Dy and two Sn atoms. The Sn–Sn bond length is 2.91 Å.
DOI: 10.17188/1205011
title: Materials Data on Dy2Tl by Materials Project

description: Dy2Tl crystallizes in the hexagonal P6_3/mmc 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 eight Dy and six equivalent Tl atoms. There are two shorter (3.37 Å) and six longer (3.55 Å) Dy–Dy bond lengths. All Dy–Tl bond lengths are 3.55 Å. In the second Dy site, Dy is bonded to six equivalent Dy and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing DyDy6Tl5 trigonal bipyramids. There are three shorter (3.13 Å) and two longer (3.37 Å) Dy–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Dy atoms.
DOI: 10.17188/1205012
title: Materials Data on DyZn3 by Materials Project

description: DyZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 2.99–3.44 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Dy and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.80 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Dy and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.12 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Dy and five Zn atoms.
DOI: 10.17188/1205013
title: Materials Data on DyZn5 by Materials Project

description: DyZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.06 Å) and twelve longer (3.39 Å) Dy–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form a mixture of face, edge, and corner-sharing ZnDy4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Zn atoms.
DOI: 10.17188/1205014
title: Materials Data on EuTl2 by Materials Project

description: EuTl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.41 Å) and six longer (3.83 Å) Eu–Tl bond lengths. Tl is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Tl atoms. There are three shorter (3.08 Å) and one longer (3.29 Å) Tl–Tl bond lengths.
DOI: 10.17188/1205015
title: Materials Data on HoFe3 by Materials Project

description: HoFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with twelve equivalent FeHo5Fe7 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Ho and seven Fe atoms to form FeHo5Fe7 cuboctahedra that share corners with seventeen FeHo6Fe6 cuboctahedra, edges with eight equivalent FeHo5Fe7 cuboctahedra, and faces with fourteen FeHo6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Fe–Fe bond lengths.
DOI: 10.17188/1205016
title: Materials Data on Fe3Pd by Materials Project

description: Fe3Pd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Pd atoms to form FeFe8Pd4 cuboctahedra that share corners with twelve equivalent FeFe8Pd4 cuboctahedra, edges with eight equivalent PdFe12 cuboctahedra, edges with sixteen equivalent FeFe8Pd4 cuboctahedra, faces with four equivalent PdFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Pd4 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Pd bond lengths are 2.64 Å. Pd is bonded to twelve equivalent Fe atoms to form PdFe12 cuboctahedra that share corners with twelve equivalent PdFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Pd4 cuboctahedra, faces with six equivalent PdFe12 cuboctahedra, and faces with twelve equivalent FeFe8Pd4 cuboctahedra.
DOI: 10.17188/1205017
title: Materials Data on ThFe3 by Materials Project

description: ThFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.98–3.15 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.28 Å) Th–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Th and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeTh5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra.