cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204573
title: Materials Data on Sr3Ga4O9 by Materials Project

description: Sr3Ga4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.77 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two equivalent OSr3Ga tetrahedra, corners with three equivalent OSr2Ga2 trigonal pyramids, and an edgeedge with one OSr2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr3Ga tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 trigonal pyramids that share corners with three equivalent OSr2Ga2 tetrahedra and an edgeedge with one OSr3Ga tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms.
DOI: 10.17188/1204578
title: Materials Data on AuBrF6 by Materials Project

description: AuBrF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two AuBrF6 ribbons oriented in the (0, 1, 0) direction. Au1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Au–F bond length. Br5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.79–2.16 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one Br5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au1+ and one Br5+ atom.
DOI: 10.17188/1204579
title: Materials Data on Si(CN2)2 by Materials Project

description: SiC2N4 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Si–N bond lengths are 1.69 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.21 Å. N3- is bonded in a linear geometry to one Si4+ and one C4+ atom.
DOI: 10.17188/1204580
title: Materials Data on Si2CN4 by Materials Project

description: Si2CN4 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.74 Å) Si–N bond length. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1204581
title: Materials Data on CsSn2Cl5 by Materials Project

description: CsSn2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.66 Å) and two longer (3.88 Å) Cs–Cl bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.60 Å) and two longer (3.02 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Sn2+ atoms to form distorted corner-sharing ClCs2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1204582
title: Materials Data on Sr7Re4O19 by Materials Project

description: Sr7Re4O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three ReO6 octahedra, faces with five SrO12 cuboctahedra, and faces with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.93 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with three ReO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Re–O bond distances ranging from 1.89–1.99 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with two equivalent ReO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Re–O bond distances ranging from 1.85–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Re6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Re6+ atoms.
DOI: 10.17188/1204583
title: Materials Data on Rb3Os2Br9 by Materials Project

description: Rb3Os2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent OsBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent OsBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.61–4.14 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent OsBr6 octahedra. There are six shorter (3.70 Å) and six longer (3.82 Å) Rb–Br bond lengths. Os3+ is bonded to six Br1- atoms to form OsBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one OsBr6 octahedra. There are three shorter (2.53 Å) and three longer (2.55 Å) Os–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Os3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Os3+ atom.
DOI: 10.17188/1204584
title: Materials Data on H34C19 by Materials Project

description: (CH3)3C5H7(CH)4(CH2)7 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight methane molecules, fourteen methane molecules, six methane molecules, and two neopentane molecules.
DOI: 10.17188/1204585
title: Materials Data on Ba4Ni3Ge20 by Materials Project

description: Ba4Ni3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to twenty Ge atoms. There are eight shorter (3.41 Å) and twelve longer (3.72 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.56 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ni–Ge bond lengths are 2.34 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ni, and two equivalent Ge atoms.
DOI: 10.17188/1204586
title: Materials Data on Na6CoSe4 by Materials Project

description: Na6CoSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.89–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.55 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Co2+ atom.
DOI: 10.17188/1204587
title: Materials Data on Ba4Ge20Pd3 by Materials Project

description: Ba4Pd3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.46 Å) and twelve longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Pd and eight equivalent Ge atoms. All Ba–Pd bond lengths are 3.86 Å. All Ba–Ge bond lengths are 3.63 Å. Pd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing PdBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms.
DOI: 10.17188/1204588
title: Materials Data on Ho4Ge9Ir13 by Materials Project

description: Ho4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.06–3.51 Å. All Ho–Ge bond lengths are 3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.17 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are two shorter (3.08 Å) and four longer (3.13 Å) Ho–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner and edge-sharing IrHo4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six Ho and three Ge atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Ho and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.62 Å) Ir–Ge bond lengths. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to three Ho and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.54 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.58 Å. In the sixth Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrHo4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.47–2.50 Å. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the eighth Ir site, Ir is bonded in a 5-coordinate geometry to two Ho and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ho and five Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms.
DOI: 10.17188/1204589
title: Materials Data on Ho3Ge3Ru2 by Materials Project

description: Ho3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Ho–Ru bond lengths are 3.24 Å. There are a spread of Ho–Ge bond distances ranging from 2.93–3.36 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Ho–Ru bond distances ranging from 3.09–3.18 Å. There are a spread of Ho–Ge bond distances ranging from 3.01–3.16 Å. Ru is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ru atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Ho, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1204591
title: Materials Data on Ca(AlZn)2 by Materials Project

description: CaAl2Zn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Ca–Zn bond lengths are 3.18 Å. All Ca–Al bond lengths are 3.51 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ca, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.48 Å. All Zn–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Ca, four equivalent Zn, and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing AlCa4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.93 Å.
DOI: 10.17188/1204592
title: Materials Data on U2AlCo3 by Materials Project

description: U2Co3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent U, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.75 Å) and three longer (3.16 Å) U–U bond lengths. There are three shorter (2.84 Å) and six longer (2.92 Å) U–Co bond lengths. All U–Al bond lengths are 3.02 Å. Co is bonded to six equivalent U, four equivalent Co, and two equivalent Al atoms to form distorted CoU6Al2Co4 cuboctahedra that share corners with four equivalent AlU6Co6 cuboctahedra, corners with fourteen equivalent CoU6Al2Co4 cuboctahedra, edges with six equivalent CoU6Al2Co4 cuboctahedra, faces with six equivalent AlU6Co6 cuboctahedra, and faces with twelve equivalent CoU6Al2Co4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.63 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to six equivalent U and six equivalent Co atoms to form distorted AlU6Co6 cuboctahedra that share corners with twelve equivalent CoU6Al2Co4 cuboctahedra, edges with six equivalent AlU6Co6 cuboctahedra, faces with two equivalent AlU6Co6 cuboctahedra, and faces with eighteen equivalent CoU6Al2Co4 cuboctahedra.
DOI: 10.17188/1204593
title: Materials Data on Y(Al2Cr)4 by Materials Project

description: Al8Cr4Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Y–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Y–Al bond lengths. Cr is bonded to two equivalent Y, two equivalent Cr, and eight Al atoms to form distorted CrY2Al8Cr2 cuboctahedra that share corners with eight equivalent AlY2Al6Cr4 cuboctahedra, corners with ten equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent AlY2Al6Cr4 cuboctahedra, faces with six equivalent CrY2Al8Cr2 cuboctahedra, and faces with eight equivalent AlY2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.91 Å. In the second Al site, Al is bonded to two equivalent Y, four equivalent Cr, and six Al atoms to form distorted AlY2Al6Cr4 cuboctahedra that share corners with eight equivalent CrY2Al8Cr2 cuboctahedra, corners with ten equivalent AlY2Al6Cr4 cuboctahedra, edges with three equivalent AlY2Al6Cr4 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, faces with seven equivalent AlY2Al6Cr4 cuboctahedra, and faces with eight equivalent CrY2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1204594
title: Materials Data on Mg2Al5Cu6 by Materials Project

description: Al5Cu6Mg2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Al atoms. The Mg–Mg bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.85 Å) Mg–Cu bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.55 Å) and two longer (2.63 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Mg, five equivalent Cu, and four Al atoms. There are four shorter (2.63 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.45–2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Mg and four Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Mg and six Cu atoms. In the third Al site, Al is bonded in a cuboctahedral geometry to twelve equivalent Cu atoms.
DOI: 10.17188/1204596
title: Materials Data on Nd(MnSi)2 by Materials Project

description: NdMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.10 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.62 Å.
DOI: 10.17188/1204597
title: Materials Data on Al4Mo by Materials Project

description: Al4Mo crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.55–2.84 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.55–2.85 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Mo atoms. In the second Al site, Al is bonded in a 1-coordinate geometry to four Mo atoms. In the third Al site, Al is bonded in a distorted linear geometry to two Mo and one Al atom. The Al–Al bond length is 2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Mo and one Al atom. The Al–Al bond length is 3.01 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Mo and one Al atom. The Al–Al bond length is 2.80 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and three equivalent Al atoms.