cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308085
title: Materials Data on Li3LaP2 by Materials Project

description: Li3LaP2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form LiP6 octahedra that share corners with twelve equivalent LaP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with six equivalent LiP6 octahedra, faces with two equivalent LaP6 octahedra, and faces with six equivalent LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–P bond lengths are 2.95 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with three equivalent LiP6 octahedra, corners with six equivalent LaP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent LaP6 octahedra, edges with three equivalent LiP4 tetrahedra, and faces with three equivalent LiP6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.54 Å) and one longer (2.59 Å) Li–P bond lengths. La3+ is bonded to six equivalent P3- atoms to form LaP6 octahedra that share corners with twelve equivalent LiP6 octahedra, corners with twelve equivalent LiP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with six equivalent LiP4 tetrahedra, and faces with two equivalent LiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–P bond lengths are 3.04 Å. P3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent La3+ atoms.
DOI: 10.17188/1308086
title: Materials Data on Er(BRh)4 by Materials Project

description: ErRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.95 Å) and eight longer (3.18 Å) Er–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.16 Å) Er–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Rh, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1308087
title: Materials Data on KYO2 by Materials Project

description: KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Y–O bond lengths are 2.33 Å. O2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1308088
title: Materials Data on Na2AgAs by Materials Project

description: Na2AgAs crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.31 Å. Ag1+ is bonded in a distorted linear geometry to two equivalent As3- atoms. Both Ag–As bond lengths are 2.57 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent Na1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1308089
title: Materials Data on K2HfF6 by Materials Project

description: K2HfF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent HfF6 octahedra. All K–F bond lengths are 3.10 Å. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Hf–F bond lengths are 2.00 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Hf4+ atom.
DOI: 10.17188/1308090
title: Materials Data on K2HfF6 by Materials Project

description: K2HfF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.64 Å) and six longer (2.83 Å) K–F bond lengths. Hf4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.07 Å) and six longer (2.25 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing FK2Hf2 tetrahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Hf4+ atom.
DOI: 10.17188/1308091
title: Materials Data on BaCaGaF7 by Materials Project

description: BaCaGaF7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.17 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.47 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.87–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, two Ca2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ga3+ atom.
DOI: 10.17188/1308092
title: Materials Data on ZrCoP by Materials Project

description: (CoP)Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent P3- atoms to form distorted ZrP5 trigonal bipyramids that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent ZrP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent ZrP5 trigonal bipyramids. There are three shorter (2.68 Å) and two longer (2.70 Å) Zr–P bond lengths. Co1+ is bonded to four equivalent P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent ZrP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent ZrP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.30–2.50 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1308093
title: Materials Data on CaPt2 by Materials Project

description: CaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Ca–Pt bond lengths are 3.20 Å. Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.
DOI: 10.17188/1308094
title: Materials Data on Sr(AlSe2)2 by Materials Project

description: Sr(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.32 Å) Sr–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Al2 trigonal pyramids.
DOI: 10.17188/1308095
title: Materials Data on Li8PrO6 by Materials Project

description: Li8PrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PrO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PrO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra and edges with six equivalent LiO4 tetrahedra. All Pr–O bond lengths are 2.39 Å. O2- is bonded in a 6-coordinate geometry to five Li1+ and one Pr4+ atom.
DOI: 10.17188/1308096
title: Materials Data on K2Se by Materials Project

description: K2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing KSe4 tetrahedra. All K–Se bond lengths are 3.36 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1308097
title: Materials Data on K4IrO4 by Materials Project

description: K4IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All K–O bond lengths are 2.68 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded in a 6-coordinate geometry to five K1+ and one Ir4+ atom.
DOI: 10.17188/1308098
title: Materials Data on Th2Fe17 by Materials Project

description: Th2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 3.04–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the third Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTh3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.
DOI: 10.17188/1308099
title: Materials Data on KLiS by Materials Project

description: KLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are four shorter (3.25 Å) and one longer (3.32 Å) K–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.54 Å. S2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1308100
title: Materials Data on Ca(BRh)2 by Materials Project

description: CaRh2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ca–Rh bond lengths. There are two shorter (3.02 Å) and four longer (3.12 Å) Ca–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ca and four equivalent Rh atoms.
DOI: 10.5281/zenodo.4482000
title: reference spectra of Ag0.98Pd0.02 and Ag0.95Pd0.05

description: reference spectra of Ag0.98Pd0.02 and Ag0.95Pd0.05
DOI: 10.17188/1308101
title: Materials Data on CaCuP by Materials Project

description: CaCuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form a mixture of edge, face, and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ca–P bond lengths are 3.05 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.
DOI: 10.5281/zenodo.4481999
title: reference spectra of Ag0.98Pd0.02 and Ag0.95Pd0.05

description: reference spectra of Ag0.98Pd0.02 and Ag0.95Pd0.05
DOI: 10.17188/1308102
title: Materials Data on Ta2PdS6 by Materials Project

description: Ta2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdS6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven S2- atoms to form a mixture of distorted face and edge-sharing TaS7 pentagonal bipyramids. There are six shorter (2.50 Å) and one longer (2.62 Å) Ta–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.
DOI: 10.17188/1308103
title: Materials Data on Ta2PdSe6 by Materials Project

description: Ta2PdSe6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdSe6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.
DOI: 10.17188/1308104
title: Materials Data on Ca5(AlSb3)2 by Materials Project

description: Ca5Al2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent AlSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.23 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.51 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are two shorter (3.19 Å) and four longer (3.22 Å) Ca–Sb bond lengths. Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Al–Sb bond distances ranging from 2.71–2.83 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted edge, corner, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å.
DOI: 10.17188/1308105
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are one shorter (2.46 Å) and three longer (2.47 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1308106
title: Materials Data on K2CuP by Materials Project

description: K2CuP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of K–P bond distances ranging from 3.34–3.49 Å. Cu1+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.25 Å. P3- is bonded in a 2-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1308107
title: Materials Data on Rb2Li2SiO4 by Materials Project

description: Rb2Li2SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.37 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Rb1+, two Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+, three Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Li1+, and one Si4+ atom.
DOI: 10.17188/1308108
title: Materials Data on Cu5Sn4 by Materials Project

description: Cu5Sn4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are two shorter (2.59 Å) and two longer (2.64 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are one shorter (2.55 Å) and two longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.74–2.91 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.70–2.82 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.85 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.79 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms.