cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698631
title: Materials Data on Ti4S8N by Materials Project

description: (TiS2)8N2 is trigonal omega-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ammonia molecule and two TiS2 sheets oriented in the (0, 0, 1) direction. In each TiS2 sheet, Ti+3.75+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms.
DOI: 10.17188/1698632
title: Materials Data on ErMoClO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1698634
title: Materials Data on LaTi2O6 by Materials Project

description: LaTi2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.85 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is two shorter (1.94 Å) and four longer (1.95 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent La and two equivalent Ti atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent La and two equivalent Ti atoms.
DOI: 10.17188/1698635
title: Materials Data on Ba11(CN5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1698637
title: Materials Data on CaTh(PO4)2 by Materials Project

description: CaTh(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.93 Å. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Th4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Th4+, and one P5+ atom.
DOI: 10.17188/1698639
title: Materials Data on TcW by Materials Project

description: WTc crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two WTc sheets oriented in the (0, 1, 0) direction. W3+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms. All W–Tc bond lengths are 2.70 Å. Tc3- is bonded in a 4-coordinate geometry to four equivalent W3+ atoms.
DOI: 10.17188/1698640
title: Materials Data on Rb2Ca2Be3F12 by Materials Project

description: Rb2Ca2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.08–3.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Ca–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CaF6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There is one shorter (1.55 Å) and three longer (1.56 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ca2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ca2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Ca2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, and one Be2+ atom.
DOI: 10.17188/1698641
title: Materials Data on In3(Co10B3)2 by Materials Project

description: In3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.53 Å. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three In and two equivalent B atoms. There are one shorter (2.60 Å) and two longer (2.92 Å) Co–In bond lengths. Both Co–B bond lengths are 2.15 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve equivalent Co atoms to form face-sharing InCo12 cuboctahedra. In the second In site, In is bonded to sixteen Co atoms to form distorted InCo16 tetrahedra that share edges with six equivalent InCo16 tetrahedra and faces with four equivalent InCo12 cuboctahedra. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1698642
title: Materials Data on NiSn(ClO)6 by Materials Project

description: NiO6SnCl6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three NiO6 clusters and three SnCl6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.95 Å. O is bonded in a single-bond geometry to one Ni atom. In each SnCl6 cluster, Sn is bonded in an octahedral geometry to six equivalent Cl atoms. All Sn–Cl bond lengths are 2.47 Å. Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1698643
title: Materials Data on Er6Al7Cu16 by Materials Project

description: Er6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (3.03 Å) Er–Cu bond lengths. All Er–Al bond lengths are 3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Er, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.66 Å. There are one shorter (2.59 Å) and three longer (2.67 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Er and eight Cu atoms to form a mixture of distorted corner and face-sharing AlEr4Cu8 cuboctahedra.
DOI: 10.17188/1698644
title: Materials Data on ZrB2Mo3C2 by Materials Project

description: ZrMo3B2C2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr2+ is bonded to five C4- atoms to form ZrC5 square pyramids that share corners with four equivalent ZrC5 square pyramids, edges with four equivalent ZrC5 square pyramids, and edges with four equivalent MoC5 square pyramids. All Zr–C bond lengths are 2.25 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five C4- atoms to form MoC5 square pyramids that share corners with four equivalent MoC5 square pyramids, edges with four equivalent ZrC5 square pyramids, and edges with four equivalent MoC5 square pyramids. There are one shorter (2.15 Å) and four longer (2.25 Å) Mo–C bond lengths. In the second Mo2+ site, Mo2+ is bonded in a single-bond geometry to four equivalent B and one C4- atom. All Mo–B bond lengths are 2.37 Å. The Mo–C bond length is 2.03 Å. In the third Mo2+ site, Mo2+ is bonded in a single-bond geometry to two equivalent B and one C4- atom. Both Mo–B bond lengths are 2.32 Å. The Mo–C bond length is 2.19 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. Both B–B bond lengths are 1.87 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to six Mo2+ and two equivalent B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Zr2+ and five Mo2+ atoms to form a mixture of edge and corner-sharing CZrMo5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to four equivalent Zr2+ and two Mo2+ atoms to form CZr4Mo2 octahedra that share corners with four equivalent CZr4Mo2 octahedra and edges with eight CZrMo5 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1698645
title: Materials Data on Fe3Sn by Materials Project

description: Fe3Sn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to five Fe and four equivalent Sn atoms. There are one shorter (2.42 Å) and four longer (2.56 Å) Fe–Fe bond lengths. All Fe–Sn bond lengths are 2.77 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to eight equivalent Fe and two equivalent Sn atoms. Both Fe–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to ten Fe atoms.
DOI: 10.17188/1698648
title: Materials Data on PO4 by Materials Project

description: PO4 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight phosphonic acid molecules and eight water molecules.
DOI: 10.17188/1698649
title: Materials Data on Er3CuSnS7 by Materials Project

description: Er3CuSnS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with six ErS7 pentagonal bipyramids, corners with two equivalent SnS4 tetrahedra, edges with four ErS7 pentagonal bipyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.70–3.03 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with six ErS7 pentagonal bipyramids, corners with two equivalent SnS4 tetrahedra, edges with four ErS7 pentagonal bipyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.70–3.03 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with six ErS7 pentagonal bipyramids, corners with two equivalent SnS4 tetrahedra, edges with four ErS7 pentagonal bipyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.70–3.03 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six ErS7 pentagonal bipyramids and edges with three ErS7 pentagonal bipyramids. There are one shorter (2.39 Å) and three longer (2.42 Å) Sn–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to three Er3+ and one Sn4+ atom.
DOI: 10.17188/1698650
title: Materials Data on Nb6AlGa by Materials Project

description: Nb6GaAl crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Nb bond lengths are 3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1698651
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.60 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1698653
title: Materials Data on Ce2Ge5Rh3 by Materials Project

description: Ce2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.52 Å. There are a spread of Ce–Ge bond distances ranging from 3.02–3.30 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ce and six Ge atoms. There are four shorter (2.53 Å) and two longer (2.69 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ce and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.52 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ce, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Rh, and two equivalent Ge atoms.
DOI: 10.17188/1698654
title: Materials Data on Rb2Be2Zn(O3F4)2 by Materials Project

description: Rb2Be2Zn(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.80–3.26 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.52–1.62 Å. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Zn atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to three equivalent Rb and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom.
DOI: 10.17188/1698655
title: Materials Data on YAlCo4 by Materials Project

description: YCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.91 Å) and twelve longer (3.18 Å) Y–Co bond lengths. All Y–Al bond lengths are 2.91 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y, six equivalent Co, and three equivalent Al atoms to form CoY3Al3Co6 cuboctahedra that share corners with nine equivalent AlY3Co9 cuboctahedra, corners with twelve equivalent CoY4Al2Co6 cuboctahedra, edges with six equivalent CoY3Al3Co6 cuboctahedra, faces with three equivalent AlY3Co9 cuboctahedra, and faces with twenty CoY3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.40 Å. All Co–Al bond lengths are 2.91 Å. In the second Co site, Co is bonded to four equivalent Y, six Co, and two equivalent Al atoms to form distorted CoY4Al2Co6 cuboctahedra that share corners with four equivalent AlY3Co9 cuboctahedra, corners with twenty CoY3Al3Co6 cuboctahedra, edges with ten equivalent CoY4Al2Co6 cuboctahedra, faces with six equivalent AlY3Co9 cuboctahedra, and faces with sixteen CoY3Al3Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.57 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Y and nine Co atoms to form distorted AlY3Co9 cuboctahedra that share corners with twenty-one CoY3Al3Co6 cuboctahedra, edges with six equivalent AlY3Co9 cuboctahedra, faces with two equivalent AlY3Co9 cuboctahedra, and faces with twenty-one CoY3Al3Co6 cuboctahedra.
DOI: 10.17188/1698656
title: Materials Data on NaYAu2 by Materials Project

description: NaYAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaYAu2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Au atoms. Both Na–Au bond lengths are 2.89 Å. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.75 Å. Au is bonded in a linear geometry to one Na and one Y atom.