cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654384
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 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 2.75–2.88 Å. In the third 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 2.74–2.96 Å. In the fourth 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 2.75–2.89 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.99 Å. In the eighth 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 2.73–2.96 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.70 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.59 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1654385
title: Materials Data on NdGa3Ag by Materials Project

description: NdAgGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Nd–Ag bond lengths are 3.39 Å. There are a spread of Nd–Ga bond distances ranging from 3.22–3.66 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Nd, one Ag, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, two equivalent Ag, and six Ga atoms. All Ga–Ga bond lengths are 3.05 Å.
DOI: 10.17188/1654386
title: Materials Data on SmMn5Co7 by Materials Project

description: SmMn5Co7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to ten Mn and ten Co atoms. There are a spread of Sm–Mn bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Co bond distances ranging from 2.96–3.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm, three Mn, and seven Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.27–2.41 Å. There are a spread of Mn–Co bond distances ranging from 2.38–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Sm, four equivalent Mn, and six Co atoms to form distorted edge-sharing MnSm2Mn4Co6 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.71 Å) Mn–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.85 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, six Mn, and seven Co atoms. There are two shorter (2.55 Å) and four longer (2.83 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Mn, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, five Mn, and five Co atoms.
DOI: 10.17188/1654387
title: Materials Data on KRu(NO2)4 by Materials Project

description: KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1654388
title: Materials Data on Al2O3 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: 10.17188/1654389
title: Materials Data on Ga4O5 by Materials Project

description: Ga4O5 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ga+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ga+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ga+2.50+ atoms.
DOI: 10.17188/1654390
title: Materials Data on VGaMo3S8 by Materials Project

description: VMo3GaS8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. Mo+3.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent VS6 octahedra and corners with nine equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are three shorter (2.30 Å) and one longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.33+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the second S2- site, S2- is bonded to one V3+, two equivalent Mo+3.33+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one V3+ and two equivalent Mo+3.33+ atoms.
DOI: 10.17188/1654391
title: Materials Data on Sb2XeF12 by Materials Project

description: XeSb2F12 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two XeSb2F12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.98 Å) and one longer (2.31 Å) Xe–F bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1654392
title: Materials Data on FeO2 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: 10.17188/1654393
title: Materials Data on U(N3O7)2 by Materials Project

description: UO2(NO3)2N2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitric acid molecules, and two UO2(NO3)2 clusters. In each UO2(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.48 Å) U–O bond lengths. N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one N+3.67+ atom.
DOI: 10.17188/1654394
title: Materials Data on Ti3WC4 by Materials Project

description: Ti3WC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1654396
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.84 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Mg atoms to form distorted edge-sharing SiMg6 octahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1654397
title: Materials Data on Ce8SnPd24 by Materials Project

description: Ce8Pd24Sn crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one SnPd6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.93 Å. In the second Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Sn atom. The Pd–Sn bond length is 2.68 Å. Sn is bonded to six equivalent Pd atoms to form SnPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1654399
title: Materials Data on RbHfMg6 by Materials Project

description: RbMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight equivalent MgRb2Hf2Mg8 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.41–3.61 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Hf atoms to form distorted MgRb2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgRb2Hf2Mg8 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six equivalent MgRb2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.40 Å. There are one shorter (3.39 Å) and one longer (3.46 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Hf atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.12 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Hf2Mg8 cuboctahedra.
DOI: 10.17188/1654400
title: Materials Data on K4NaCl5 by Materials Project

description: K4NaCl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.09–3.17 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with eleven KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.15–3.21 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.95 Å) and two longer (3.15 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to four K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1654402
title: Materials Data on LiMnP2O7 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: 10.17188/1654403
title: Materials Data on PrGa3Ni by Materials Project

description: PrNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.36 Å. There are eight shorter (3.22 Å) and four longer (3.36 Å) Pr–Ga bond lengths. Ni is bonded to four equivalent Pr and eight Ga atoms to form distorted NiPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Ni4 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.96 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Ni, and four equivalent Ga atoms to form GaPr4Ga4Ni4 cuboctahedra that share corners with four equivalent NiPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Ni4 cuboctahedra, edges with two equivalent NiPr4Ga8 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1654404
title: Materials Data on NdGe2Rh by Materials Project

description: NdRhGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Nd–Rh bond lengths are 3.33 Å. There are a spread of Nd–Ge bond distances ranging from 3.25–3.32 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.40–2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six equivalent Nd, one Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Rh atoms.
DOI: 10.17188/1654405
title: Materials Data on ZrSn3 by Materials Project

description: ZrSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to fourteen Sn atoms. There are eight shorter (3.21 Å) and six longer (3.71 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms.
DOI: 10.17188/1654406
title: Materials Data on Bi by Materials Project

description: Bi is alpha Po-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Bi–Bi bond distances ranging from 3.17–3.46 Å.