cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189107
title: Materials Data on EuNbO4 by Materials Project

description: EuNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.48 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1189108
title: Materials Data on TbNbO4 by Materials Project

description: TbNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.43 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1189110
title: Materials Data on Na2Se by Materials Project

description: Na2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing NaSe4 tetrahedra. All Na–Se bond lengths are 2.97 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1189111
title: Materials Data on Re24Mo5 by Materials Project

description: Mo5Re24 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to one Mo and fifteen Re atoms. The Mo–Mo bond length is 3.00 Å. There are a spread of Mo–Re bond distances ranging from 2.73–3.25 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four equivalent Mo and twelve equivalent Re atoms. All Mo–Re bond lengths are 3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Mo and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.59–2.91 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to four Mo and eight Re atoms. There are one shorter (2.48 Å) and two longer (2.64 Å) Re–Re bond lengths.
DOI: 10.17188/1189112
title: Materials Data on Be12Au by Materials Project

description: Be12Au crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Au atoms to form a mixture of face, edge, and corner-sharing BeBe10Au2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.12–2.25 Å. Both Be–Au bond lengths are 2.80 Å. In the second Be site, Be is bonded to ten Be and two equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Au2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.44 Å. Both Be–Au bond lengths are 2.75 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Au atom. The Be–Be bond length is 2.18 Å. The Be–Au bond length is 2.57 Å. Au is bonded in a 4-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1189113
title: Materials Data on Be12Ag by Materials Project

description: Be12Ag crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Ag atoms to form a mixture of corner, edge, and face-sharing BeBe10Ag2 cuboctahedra. There are six shorter (2.13 Å) and four longer (2.26 Å) Be–Be bond lengths. Both Be–Ag bond lengths are 2.81 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Ag2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.23–2.44 Å. Both Be–Ag bond lengths are 2.74 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Ag atom. The Be–Be bond length is 2.16 Å. The Be–Ag bond length is 2.60 Å. Ag is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1189114
title: Materials Data on Be12Pd by Materials Project

description: Be12Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Pd atoms to form a mixture of face, edge, and corner-sharing BeBe10Pd2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.09–2.22 Å. Both Be–Pd bond lengths are 2.78 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Pd2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.27–2.32 Å. Both Be–Pd bond lengths are 2.66 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Pd atom. The Be–Be bond length is 2.21 Å. The Be–Pd bond length is 2.53 Å. Pd is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1189115
title: Materials Data on NaC by Materials Project

description: NaC crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six equivalent C atoms. There are a spread of Na–C bond distances ranging from 2.61–2.79 Å. C is bonded in a 7-coordinate geometry to six equivalent Na and one C atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1189116
title: Materials Data on MnAu by Materials Project

description: MnAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.79 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1189117
title: Materials Data on MnAu by Materials Project

description: MnAu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.80 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1189118
title: Materials Data on LiMnTe2 by Materials Project

description: LiMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent LiTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (2.84 Å) and three longer (3.21 Å) Li–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent LiTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are one shorter (2.54 Å) and three longer (2.71 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Li1+ and one Mn3+ atom to form distorted TeLi3Mn trigonal pyramids that share corners with six equivalent TeLi3Mn3 octahedra, corners with six equivalent TeLi3Mn trigonal pyramids, and edges with three equivalent TeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 10–65°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form TeLi3Mn3 octahedra that share corners with six equivalent TeLi3Mn trigonal pyramids, edges with six equivalent TeLi3Mn3 octahedra, and edges with three equivalent TeLi3Mn trigonal pyramids.
DOI: 10.17188/1189119
title: Materials Data on NaMnTe2 by Materials Project

description: NaMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (3.18 Å) and three longer (3.35 Å) Na–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent NaTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are one shorter (2.53 Å) and three longer (2.73 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Mn3+ atom. In the second Te2- site, Te2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form distorted edge-sharing TeNa3Mn3 octahedra.
DOI: 10.17188/1189120
title: Materials Data on LaAl by Materials Project

description: LaAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of La–Al bond distances ranging from 3.24–3.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent La and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to eight equivalent La and four Al atoms to form a mixture of edge, face, and corner-sharing AlLa8Al4 cuboctahedra. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1189121
title: Materials Data on Er2InPd2 by Materials Project

description: Er2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.84 Å) and four longer (2.98 Å) Er–Pd bond lengths. All Er–In bond lengths are 3.39 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Er, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.03 Å. In is bonded to eight equivalent Er and four equivalent Pd atoms to form a mixture of face and corner-sharing InEr8Pd4 cuboctahedra.
DOI: 10.17188/1189122
title: Materials Data on SmS by Materials Project

description: SmS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.84 Å. S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189123
title: Materials Data on Lu2InPd2 by Materials Project

description: Lu2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.95 Å) Lu–Pd bond lengths. All Lu–In bond lengths are 3.37 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Lu, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.01 Å. In is bonded to eight equivalent Lu and four equivalent Pd atoms to form a mixture of corner and face-sharing InLu8Pd4 cuboctahedra.
DOI: 10.17188/1189124
title: Materials Data on Mg2Rh by Materials Project

description: Mg2Rh crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mg2Rh sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Rh atoms. All Mg–Rh bond lengths are 2.70 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1189125
title: Materials Data on CaMg2Ni9 by Materials Project

description: CaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Ca–Ni bond lengths. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.79–2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ca, three equivalent Mg, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiCa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa2Mg3Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å.
DOI: 10.17188/1189126
title: Materials Data on YMgPd by Materials Project

description: MgYPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.74 Å) and two longer (2.88 Å) Mg–Pd bond lengths. Y is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.05 Å) and one longer (3.08 Å) Y–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms.
DOI: 10.17188/1189127
title: Materials Data on Sc(MnSn)6 by Materials Project

description: ScMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to eight Sn atoms to form distorted edge-sharing ScSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.12 Å) Sc–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Sc and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Mn atoms.
DOI: 10.17188/1189128
title: Materials Data on Ca3Au4 by Materials Project

description: Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.
DOI: 10.17188/1189129
title: Materials Data on Na by Materials Project

description: Na is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. All Na–Na bond lengths are 3.61 Å.
DOI: 10.17188/1189130
title: Materials Data on Dy2S3 by Materials Project

description: Dy2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.82–3.34 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.75–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 square pyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 trigonal bipyramids.
DOI: 10.17188/1189131
title: Materials Data on NbPt3 by Materials Project

description: Pt3Nb is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.77–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.76–2.88 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with six PtNb4Pt8 cuboctahedra, corners with eight NbPt12 cuboctahedra, edges with eighteen PtNb4Pt8 cuboctahedra, faces with six NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.81–2.85 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Nb2+ and eight Pt+0.67- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.89 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with thirteen PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with ten PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.84 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eleven PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with eleven PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with fourteen PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.83 Å.
DOI: 10.17188/1189132
title: Materials Data on NdSn2 by Materials Project

description: NdSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.26–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å.
DOI: 10.17188/1189133
title: Materials Data on PrZnNi by Materials Project

description: PrNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.92 Å) and one longer (2.99 Å) Pr–Ni bond lengths. There are two shorter (3.22 Å) and four longer (3.24 Å) Pr–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.84 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Pr, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.92 Å.
DOI: 10.17188/1189134
title: Materials Data on Zr2Np by Materials Project

description: NpZr2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np is bonded in a 2-coordinate geometry to two equivalent Np and twelve equivalent Zr atoms. Both Np–Np bond lengths are 2.81 Å. All Np–Zr bond lengths are 3.33 Å. Zr is bonded in a 11-coordinate geometry to six equivalent Np and five equivalent Zr atoms. There are two shorter (2.81 Å) and three longer (3.02 Å) Zr–Zr bond lengths.
DOI: 10.17188/1189135
title: Materials Data on PrZnPd by Materials Project

description: PrPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Pr–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.34 Å) Pr–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.90 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Pr and four Pd atoms.
DOI: 10.17188/1189136
title: Materials Data on Zr3Pd4 by Materials Project

description: Zr3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.73–3.09 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to six equivalent Zr atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Zr atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Zr atoms.