cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747431
title: Materials Data on Zn2SnO4 by Materials Project

description: Zn2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent ZnO6 octahedra. All Zn–O bond lengths are 2.13 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.00 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zn2+ and one Sn4+ atom.
DOI: 10.17188/1747433
title: Materials Data on MgMnTe2 by Materials Project

description: MgMnTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Mg–Te bond lengths are 2.82 Å. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Mn–Te bond lengths are 2.75 Å. Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.
DOI: 10.17188/1747434
title: Materials Data on Nd(GaFe)6 by Materials Project

description: Nd(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.28 Å) and eight longer (3.31 Å) Nd–Fe bond lengths. There are a spread of Nd–Ga bond distances ranging from 2.88–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, four Fe, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form a mixture of edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.58–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.84 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, six Fe, and four Ga atoms.
DOI: 10.17188/1747435
title: Materials Data on Nb3Co5B2 by Materials Project

description: Nb3Co5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to ten Co and three equivalent B atoms. There are a spread of Nb–Co bond distances ranging from 2.65–2.77 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Nb–Co bond lengths are 2.54 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Nb, four equivalent Co, and four equivalent B atoms. All Co–Co bond lengths are 2.43 Å. All Co–B bond lengths are 2.15 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six Nb, four Co, and two equivalent B atoms. There are one shorter (2.50 Å) and two longer (2.77 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.16 Å. B is bonded in a 9-coordinate geometry to three equivalent Nb and six Co atoms.
DOI: 10.17188/1747436
title: Materials Data on Na8Al11Si13(AgO16)3 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: 10.17188/1747438
title: Materials Data on Lu6Te2Au by Materials Project

description: Lu6AuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Au and one Te atom. Both Lu–Au bond lengths are 2.96 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to two equivalent Au and three Te atoms to form distorted edge-sharing LuTe3Au2 square pyramids. Both Lu–Au bond lengths are 2.90 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to one Au and four Te atoms. The Lu–Au bond length is 3.55 Å. There are a spread of Lu–Te bond distances ranging from 3.02–3.28 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.19 Å. In the fifth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 2-coordinate geometry to one Au and one Te atom. The Lu–Au bond length is 3.41 Å. The Lu–Te bond length is 3.09 Å. Au is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded to seven Lu atoms to form distorted edge-sharing TeLu7 pentagonal bipyramids.
DOI: 10.17188/1747439
title: Materials Data on Y2Si5Ir3 by Materials Project

description: Y2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.26 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.59 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.34–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Ir+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Y3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, three Ir+4.67+, and two equivalent Si4- atoms.
DOI: 10.17188/1747440
title: Materials Data on Li6V3P8O29 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: 10.17188/1747441
title: Materials Data on CoGeN2 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: 10.17188/1747442
title: Materials Data on CoPHO5 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: 10.17188/1747443
title: Materials Data on AlC7IN by Materials Project

description: Al(C)2C4NCI1 crystallizes in the orthorhombic Iba2 space group. The structure is zero-dimensional and consists of eight 1-propyn-1-amine, n-methyl- molecules; eight aluminum molecules; eight iodomethane molecules; and sixteen methane molecules.
DOI: 10.17188/1747444
title: Materials Data on LiVSiO4 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: 10.17188/1747445
title: Materials Data on Ba(P2Au)2 by Materials Project

description: Ba(AuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and four equivalent P1- atoms. All Ba–Au bond lengths are 3.41 Å. All Ba–P bond lengths are 3.53 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P1- atoms. Both Au–P bond lengths are 2.39 Å. P1- is bonded in a 1-coordinate geometry to one Ba2+, one Au1+, and two equivalent P1- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths.
DOI: 10.17188/1747446
title: Materials Data on FePSe by Materials Project

description: FePSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form FeP3Se3 octahedra that share corners with eight equivalent FeP3Se3 octahedra, corners with three equivalent PFe3Se tetrahedra, corners with three equivalent SeFe3P tetrahedra, and edges with two equivalent FeP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are one shorter (2.29 Å) and two longer (2.30 Å) Fe–P bond lengths. There are a spread of Fe–Se bond distances ranging from 2.32–2.34 Å. P1- is bonded to three equivalent Fe3+ and one Se2- atom to form distorted PFe3Se tetrahedra that share corners with three equivalent FeP3Se3 octahedra, corners with four equivalent PFe3Se tetrahedra, corners with nine equivalent SeFe3P tetrahedra, and an edgeedge with one PFe3Se tetrahedra. The corner-sharing octahedra tilt angles range from 66–73°. The P–Se bond length is 2.42 Å. Se2- is bonded to three equivalent Fe3+ and one P1- atom to form distorted SeFe3P tetrahedra that share corners with three equivalent FeP3Se3 octahedra, corners with four equivalent SeFe3P tetrahedra, corners with nine equivalent PFe3Se tetrahedra, and an edgeedge with one SeFe3P tetrahedra. The corner-sharing octahedra tilt angles range from 74–81°.
DOI: 10.17188/1747447
title: Materials Data on Ba3Li2V2Cl4O7 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: 10.17188/1747448
title: Materials Data on Eu3B2(O2F)3 by Materials Project

description: Eu3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.77 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Eu–F bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. All Eu–O bond lengths are 2.45 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Eu3+ atoms.
DOI: 10.17188/1747449
title: Materials Data on LiFeNiO4 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: 10.17188/1747451
title: Materials Data on Li4Cr3Ni3(TeO8)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: 10.17188/1747453
title: Materials Data on Ba3Ca by Materials Project

description: Ba3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Ca4 cuboctahedra. All Ba–Ba bond lengths are 4.38 Å. All Ba–Ca bond lengths are 4.38 Å. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with twelve equivalent CaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.
DOI: 10.17188/1747454
title: Materials Data on La6Zn4Pd13 by Materials Project

description: La6Pd13Zn4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to nine Pd atoms. There are a spread of La–Pd bond distances ranging from 2.98–3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to six equivalent La atoms. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent La, four equivalent Pd, and two equivalent Zn atoms. All Pd–Pd bond lengths are 2.83 Å. Both Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.
DOI: 10.17188/1747455
title: Materials Data on Li2SiNiO4 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: 10.17188/1747456
title: Materials Data on Eu(CrAs)2 by Materials Project

description: Eu(CrAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Eu–As bond lengths are 3.27 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.44 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Eu2+ and four equivalent Cr2+ atoms.
DOI: 10.17188/1747457
title: Materials Data on PmTmZn2 by Materials Project

description: TmPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.11 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pm atoms.
DOI: 10.17188/1747458
title: Materials Data on Nd3TiSb5 by Materials Project

description: Nd3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.18–3.44 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbNd5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.15 Å.
DOI: 10.17188/1747459
title: Materials Data on ThAlRh by Materials Project

description: ThRhAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Rh atoms. All Th–Rh bond lengths are 3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Rh–Al bond lengths are 2.67 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Rh–Al bond lengths are 2.84 Å. Al is bonded in a 4-coordinate geometry to four Rh atoms.
DOI: 10.17188/1747460
title: Materials Data on U2PbSe5 by Materials Project

description: PbU2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.13 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.87–3.25 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom.
DOI: 10.17188/1747461
title: Materials Data on Li4TiFe4(Co2O9)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: 10.17188/1747462
title: Materials Data on Nb2CoO6 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: 10.17188/1747463
title: Materials Data on Li2MgCdP2 by Materials Project

description: Li2MgCdP2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, and edges with four equivalent MgP4 tetrahedra. All Li–P bond lengths are 2.60 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent MgP4 tetrahedra, and edges with four equivalent CdP4 tetrahedra. All Li–P bond lengths are 2.66 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent MgP4 tetrahedra, corners with eight equivalent CdP4 tetrahedra, and edges with six LiP4 tetrahedra. All Mg–P bond lengths are 2.60 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent CdP4 tetrahedra, corners with eight equivalent MgP4 tetrahedra, and edges with six LiP4 tetrahedra. All Cd–P bond lengths are 2.66 Å. P3- is bonded in a body-centered cubic geometry to four Li1+, two equivalent Mg2+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1747464
title: Materials Data on Bi2W2O9 by Materials Project

description: Bi2W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1747465
title: Materials Data on NdSnAu by Materials Project

description: NdAuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Au and six equivalent Sn atoms to form a mixture of face and edge-sharing NdSn6Au6 cuboctahedra. All Nd–Au bond lengths are 3.38 Å. All Nd–Sn bond lengths are 3.38 Å. Au is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Au–Sn bond lengths are 2.74 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Au atoms.