cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718387
title: Materials Data on In2CuAsSe2 by Materials Project

description: CuIn2AsSe2 is Stannite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.67 Å. As3- is bonded to four equivalent In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.
DOI: 10.17188/1718388
title: Materials Data on CoRhS4 by Materials Project

description: RhCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Rh–S bond distances ranging from 2.38–2.41 Å. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.32 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rh4+, one Co4+, and one S2- atom to form distorted SCoRh2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to one Rh4+, two equivalent Co4+, and one S2- atom to form distorted SCo2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.
DOI: 10.17188/1718389
title: Materials Data on Dy(NO5)3 by Materials Project

description: (DyN2O9)2(NO3)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two trioxidane molecules, and two DyN2O9 clusters. In each DyN2O9 cluster, Dy is bonded in a 1-coordinate geometry to one N and three O atoms. The Dy–N bond length is 2.17 Å. There are a spread of Dy–O bond distances ranging from 1.60–2.51 Å. There are two inequivalent N sites. In the first N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 0.99–1.44 Å. In the second N site, N is bonded in a distorted rectangular see-saw-like geometry to one Dy and three O atoms. There are a spread of N–O bond distances ranging from 0.92–1.83 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one Dy and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Dy and one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1718390
title: Materials Data on Ba2SrB18 by Materials Project

description: Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and five B+0.33- atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1718391
title: Materials Data on Ca(Al10Cr)2 by Materials Project

description: Ca(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Ca–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlCaAl10Cr cuboctahedra, and faces with six equivalent AlCaAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Ca and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the third Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with fifteen equivalent AlCaAl10Cr cuboctahedra, edges with two equivalent AlCaAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlCaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å.
DOI: 10.17188/1718394
title: Materials Data on LiGa3 by Materials Project

description: LiGa3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing LiGa12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.95 Å) Li–Ga bond lengths. Ga is bonded to four equivalent Li atoms to form a mixture of distorted edge, corner, and face-sharing GaLi4 cuboctahedra.
DOI: 10.17188/1718395
title: Materials Data on Li3Mn2(PO4)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: 10.17188/1718396
title: Materials Data on SbTe by Materials Project

description: SbTe is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sb is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.17 Å) and three longer (3.19 Å) Sb–Te bond lengths. Te is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1718397
title: Materials Data on Lu5In4 by Materials Project

description: Lu5In4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent In atoms. All Lu–In bond lengths are 3.30 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Lu–In bond distances ranging from 3.06–3.39 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Lu atoms to form distorted face-sharing InLu6 octahedra. In the second In site, In is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1718398
title: Materials Data on SrCa3Mn4O11 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: 10.17188/1718399
title: Materials Data on Cr2GaS4 by Materials Project

description: Cr2GaS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr+2.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.38 Å. S2- is bonded to three equivalent Cr+2.50+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids.
DOI: 10.17188/1718400
title: Materials Data on Y2PtRh by Materials Project

description: Y2RhPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhPt ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Pt atom. The Y–Rh bond length is 2.47 Å. The Y–Pt bond length is 2.61 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Pt is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1718401
title: Materials Data on V3O2F5 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: 10.17188/1718402
title: Materials Data on LiFePO4 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: 10.17188/1718403
title: Materials Data on DyV2(FeCo)5 by Materials Project

description: DyV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Dy–V bond lengths. There are a spread of Dy–Fe bond distances ranging from 3.00–3.20 Å. There are six shorter (2.99 Å) and two longer (3.00 Å) Dy–Co bond lengths. There are two inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Dy, one V, six Fe, and six Co atoms. The V–V bond length is 2.38 Å. There are four shorter (2.57 Å) and two longer (2.58 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.86 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Dy, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.55 Å. There are a spread of V–Co bond distances ranging from 2.58–2.87 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two V, three Fe, and five Co atoms to form distorted FeDy2V2Fe3Co5 cuboctahedra that share corners with twelve FeDy2V2Fe3Co5 cuboctahedra, edges with five FeDy2V2Fe4Co4 cuboctahedra, and faces with eight FeDy2V2Fe3Co5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.41 Å. There are a spread of Fe–Co bond distances ranging from 2.39–2.57 Å. In the second Fe site, Fe is bonded to two equivalent Dy, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeDy2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeDy2V2Fe3Co5 cuboctahedra, edges with six FeDy2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeDy2V2Fe3Co5 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.66 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, two V, five Fe, and three Co atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.61 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Dy, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.36 Å.
DOI: 10.17188/1718404
title: Materials Data on BaTbCuTe3 by Materials Project

description: BaTbCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.95 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.11 Å) Tb–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.71 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Tb3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1718405
title: Materials Data on Fe2Te4BrClO10 by Materials Project

description: Fe2Te4O10BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.40 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. The Te–Cl bond length is 3.06 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. In the fourth Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two O2-, one Br1-, and two equivalent Cl1- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) Te–O bond length. The Te–Br bond length is 2.57 Å. There are one shorter (3.26 Å) and one longer (3.33 Å) Te–Cl bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Br1- is bonded in a single-bond geometry to one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Te4+ atoms.
DOI: 10.17188/1718406
title: Materials Data on BMoN3 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: 10.17188/1718407
title: Materials Data on KH8W(NF3)2 by Materials Project

description: KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.
DOI: 10.17188/1718408
title: Materials Data on Lu3Hg by Materials Project

description: Lu3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Hg atoms to form distorted LuLu8Hg4 cuboctahedra that share corners with twelve equivalent LuLu8Hg4 cuboctahedra, edges with eight equivalent HgLu12 cuboctahedra, edges with sixteen equivalent LuLu8Hg4 cuboctahedra, faces with four equivalent HgLu12 cuboctahedra, and faces with fourteen equivalent LuLu8Hg4 cuboctahedra. All Lu–Lu bond lengths are 3.33 Å. All Lu–Hg bond lengths are 3.33 Å. Hg is bonded to twelve equivalent Lu atoms to form HgLu12 cuboctahedra that share corners with twelve equivalent HgLu12 cuboctahedra, edges with twenty-four equivalent LuLu8Hg4 cuboctahedra, faces with six equivalent HgLu12 cuboctahedra, and faces with twelve equivalent LuLu8Hg4 cuboctahedra.
DOI: 10.17188/1718409
title: Materials Data on Ta2Cr3Si by Materials Project

description: Ta2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Cr, and three equivalent Si atoms. All Ta–Ta bond lengths are 3.00 Å. There are six shorter (2.86 Å) and three longer (2.89 Å) Ta–Cr bond lengths. All Ta–Si bond lengths are 2.86 Å. Cr is bonded to six equivalent Ta, four equivalent Cr, and two equivalent Si atoms to form distorted CrTa6Cr4Si2 cuboctahedra that share corners with four equivalent SiTa6Cr6 cuboctahedra, corners with fourteen equivalent CrTa6Cr4Si2 cuboctahedra, edges with six equivalent CrTa6Cr4Si2 cuboctahedra, faces with six equivalent SiTa6Cr6 cuboctahedra, and faces with twelve equivalent CrTa6Cr4Si2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.51 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.49 Å. Si is bonded to six equivalent Ta and six equivalent Cr atoms to form SiTa6Cr6 cuboctahedra that share corners with twelve equivalent CrTa6Cr4Si2 cuboctahedra, edges with six equivalent SiTa6Cr6 cuboctahedra, faces with two equivalent SiTa6Cr6 cuboctahedra, and faces with eighteen equivalent CrTa6Cr4Si2 cuboctahedra.
DOI: 10.17188/1718410
title: Materials Data on CaBiAu4 by Materials Project

description: CaAu4Bi is beta-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. All Ca–Au bond lengths are 3.35 Å. Au1- is bonded to three equivalent Ca2+, six equivalent Au1-, and three equivalent Bi2+ atoms to form a mixture of face, edge, and corner-sharing AuCa3Bi3Au6 cuboctahedra. There are three shorter (2.85 Å) and three longer (2.86 Å) Au–Au bond lengths. All Au–Bi bond lengths are 3.35 Å. Bi2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms.
DOI: 10.17188/1718411
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