cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313536
title: Materials Data on NaMnO2 by Materials Project

description: NaMnO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.44 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Mn–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.
DOI: 10.17188/1313537
title: Materials Data on GaP by Materials Project

description: GaP crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded in a distorted see-saw-like geometry to four equivalent P3- atoms. There are two shorter (2.52 Å) and two longer (2.54 Å) Ga–P bond lengths. P3- is bonded in a distorted see-saw-like geometry to four equivalent Ga3+ atoms.
DOI: 10.17188/1313538
title: Materials Data on Au3N by Materials Project

description: Au3N crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 9-coordinate geometry to ten Au1+ atoms. There are a spread of Au–Au bond distances ranging from 2.75–3.37 Å. In the second Au1+ site, Au1+ is bonded in a 11-coordinate geometry to seven Au1+ and four N3- atoms. There are a spread of Au–Au bond distances ranging from 2.75–2.88 Å. There are a spread of Au–N bond distances ranging from 3.03–3.22 Å. In the third Au1+ site, Au1+ is bonded in a 11-coordinate geometry to eleven Au1+ atoms. There are a spread of Au–Au bond distances ranging from 2.75–2.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Au1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.37 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Au1+ and two equivalent N3- atoms.
DOI: 10.17188/1313539
title: Materials Data on Si by Materials Project

description: Si is Theoretical Carbon Structure-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.42 Å. In the second Si site, Si is bonded to four equivalent Si atoms to form distorted corner-sharing SiSi4 tetrahedra. In the third Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.17188/1313540
title: Materials Data on Si by Materials Project

description: Si is Clathrate structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the second Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1313541
title: Materials Data on FeSb3 by Materials Project

description: FeSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb1- atoms to form corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1313542
title: Materials Data on BiS2 by Materials Project

description: BiS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.36 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1313543
title: Materials Data on Si3N2 by Materials Project

description: Si3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one Si3N2 cluster. Si+1.33+ is bonded in a bent 120 degrees geometry to two equivalent N2- atoms. Both Si–N bond lengths are 1.76 Å. N2- is bonded in a trigonal planar geometry to three equivalent Si+1.33+ atoms.
DOI: 10.17188/1313563
title: Materials Data on Sc3Al3C2O5 by Materials Project

description: Sc3Al3C2O5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent AlC3O tetrahedra, corners with three equivalent AlO5 trigonal bipyramids, and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.39 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent ScO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.88 Å) and three longer (1.89 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six ScO6 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. All Al–C bond lengths are 2.02 Å. The Al–O bond length is 1.86 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent OSc3Al tetrahedra, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form distorted OSc3Al tetrahedra that share corners with three equivalent CSc3Al3 octahedra, corners with nine OSc3Al tetrahedra, and edges with three equivalent OSc3Al tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSc3Al tetrahedra.
DOI: 10.17188/1313564
title: Materials Data on Sm6GaCo2 by Materials Project

description: Sm6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.74 Å) and one longer (3.33 Å) Sm–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.26 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 4-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Sm–Co bond lengths. There are one shorter (3.18 Å) and one longer (3.75 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.76 Å) and two longer (2.96 Å) Sm–Co bond lengths. The Sm–Ga bond length is 3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.27 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Sm atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Sm atoms. In the second Ga site, Ga is bonded in a distorted cuboctahedral geometry to twelve Sm atoms.
DOI: 10.17188/1313565
title: Materials Data on Sm2Co12P7 by Materials Project

description: Sm2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.87 Å. In the second Sm3+ site, Sm3+ is bonded to six equivalent P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. All Sm–P bond lengths are 2.90 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.30 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.35 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.29 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.23–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1313566
title: Materials Data on Sm2InHg by Materials Project

description: Sm2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Sm–Hg bond lengths are 3.32 Å. All Sm–In bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1313567
title: Materials Data on Sm3Np by Materials Project

description: NpSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Sm atoms to form NpSm12 cuboctahedra that share corners with twelve equivalent NpSm12 cuboctahedra, edges with twenty-four equivalent SmSm8Np4 cuboctahedra, faces with six equivalent NpSm12 cuboctahedra, and faces with twelve equivalent SmSm8Np4 cuboctahedra. All Np–Sm bond lengths are 3.56 Å. Sm is bonded to four equivalent Np and eight equivalent Sm atoms to form SmSm8Np4 cuboctahedra that share corners with twelve equivalent SmSm8Np4 cuboctahedra, edges with eight equivalent NpSm12 cuboctahedra, edges with sixteen equivalent SmSm8Np4 cuboctahedra, faces with four equivalent NpSm12 cuboctahedra, and faces with fourteen equivalent SmSm8Np4 cuboctahedra. All Sm–Sm bond lengths are 3.56 Å.
DOI: 10.17188/1313568
title: Materials Data on TmNp3 by Materials Project

description: Np3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Tm atoms to form NpTm4Np8 cuboctahedra that share corners with twelve equivalent NpTm4Np8 cuboctahedra, edges with eight equivalent TmNp12 cuboctahedra, edges with sixteen equivalent NpTm4Np8 cuboctahedra, faces with four equivalent TmNp12 cuboctahedra, and faces with fourteen equivalent NpTm4Np8 cuboctahedra. All Np–Np bond lengths are 3.26 Å. All Np–Tm bond lengths are 3.26 Å. Tm is bonded to twelve equivalent Np atoms to form TmNp12 cuboctahedra that share corners with twelve equivalent TmNp12 cuboctahedra, edges with twenty-four equivalent NpTm4Np8 cuboctahedra, faces with six equivalent TmNp12 cuboctahedra, and faces with twelve equivalent NpTm4Np8 cuboctahedra.
DOI: 10.17188/1313569
title: Materials Data on Sm3In by Materials Project

description: Sm3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Sm and four equivalent In atoms. There are a spread of Sm–Sm bond distances ranging from 3.37–3.70 Å. There are two shorter (3.39 Å) and two longer (3.54 Å) Sm–In bond lengths. In is bonded to twelve equivalent Sm atoms to form a mixture of corner and face-sharing InSm12 cuboctahedra.
DOI: 10.17188/1313570
title: Materials Data on Sm2AlGe6 by Materials Project

description: Sm2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.33 Å) and one longer (3.37 Å) Sm–Al bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.09–3.40 Å. Al is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Sm and two Ge atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Al, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Sm, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1313571
title: Materials Data on SmHSO5 by Materials Project

description: SmHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Sm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S6+ atom.
DOI: 10.17188/1313572
title: Materials Data on SmGe2Pt by Materials Project

description: SmPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Sm–Pt bond lengths are 3.30 Å. There are four shorter (3.30 Å) and six longer (3.40 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Sm–Pt bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.05–3.08 Å. Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1313573
title: Materials Data on Tl3Os by Materials Project

description: OsTl3 is beta Cu3Ti-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Os is bonded to twelve equivalent Tl atoms to form OsTl12 cuboctahedra that share corners with six equivalent OsTl12 cuboctahedra, corners with twelve equivalent TlTl8Os4 cuboctahedra, edges with eighteen equivalent TlTl8Os4 cuboctahedra, faces with eight equivalent OsTl12 cuboctahedra, and faces with twelve equivalent TlTl8Os4 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.24 Å) Os–Tl bond lengths. Tl is bonded to four equivalent Os and eight equivalent Tl atoms to form distorted TlTl8Os4 cuboctahedra that share corners with four equivalent OsTl12 cuboctahedra, corners with fourteen equivalent TlTl8Os4 cuboctahedra, edges with six equivalent OsTl12 cuboctahedra, edges with twelve equivalent TlTl8Os4 cuboctahedra, faces with four equivalent OsTl12 cuboctahedra, and faces with sixteen equivalent TlTl8Os4 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.03–3.30 Å.
DOI: 10.17188/1313574
title: Materials Data on SmGd3 by Materials Project

description: Gd3Sm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Sm atoms to form GdSm4Gd8 cuboctahedra that share corners with four equivalent SmGd12 cuboctahedra, corners with fourteen equivalent GdSm4Gd8 cuboctahedra, edges with six equivalent SmGd12 cuboctahedra, edges with twelve equivalent GdSm4Gd8 cuboctahedra, faces with four equivalent SmGd12 cuboctahedra, and faces with sixteen equivalent GdSm4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.60–3.66 Å. There are two shorter (3.61 Å) and two longer (3.66 Å) Gd–Sm bond lengths. Sm is bonded to twelve equivalent Gd atoms to form SmGd12 cuboctahedra that share corners with six equivalent SmGd12 cuboctahedra, corners with twelve equivalent GdSm4Gd8 cuboctahedra, edges with eighteen equivalent GdSm4Gd8 cuboctahedra, faces with eight equivalent SmGd12 cuboctahedra, and faces with twelve equivalent GdSm4Gd8 cuboctahedra.
DOI: 10.17188/1313575
title: Materials Data on Sm3Au by Materials Project

description: Sm3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.24 Å) and two longer (3.52 Å) Sm–Au bond lengths. Au is bonded to twelve equivalent Sm atoms to form a mixture of face and corner-sharing AuSm12 cuboctahedra.
DOI: 10.17188/1313576
title: Materials Data on Sm2(Ga3Co)3 by Materials Project

description: Sm2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.00–3.07 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.53–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sm, three Co, and five Ga atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Ga–Ga bond lengths.
DOI: 10.17188/1313577
title: Materials Data on Sm2CuAs3O by Materials Project

description: Sm2CuAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 4-coordinate geometry to four As+1.33- and four equivalent O2- atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Sm–As bond lengths. There are two shorter (2.30 Å) and two longer (2.31 Å) Sm–O bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Sm–As bond distances ranging from 3.01–3.18 Å. Cu1+ is bonded to four equivalent As+1.33- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are three inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 6-coordinate geometry to four Sm+2.50+ and four equivalent As+1.33- atoms. There are two shorter (2.61 Å) and two longer (3.06 Å) As–As bond lengths. In the second As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four Sm+2.50+ and four equivalent As+1.33- atoms. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four equivalent Sm+2.50+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Sm+2.50+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.