cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277528
title: Materials Data on C by Materials Project

description: C crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å. In the second C site, C is bonded in a trigonal planar geometry to three equivalent C atoms.
DOI: 10.17188/1277529
title: Materials Data on CeRu2 by Materials Project

description: CeRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Ce–Ru bond lengths are 3.14 Å. Ru is bonded to six equivalent Ce and six equivalent Ru atoms to form a mixture of edge, face, and corner-sharing RuCe6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.68 Å.
DOI: 10.17188/1277530
title: Materials Data on AgCNO by Materials Project

description: AgNCO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent C4+ and four equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing AgC2O4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ag–C bond lengths are 2.14 Å. All Ag–O bond lengths are 3.08 Å. C4+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a linear geometry to one C4+ and one O2- atom. The N–O bond length is 1.23 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Ag1+ and one N3- atom.
DOI: 10.17188/1277531
title: Materials Data on CeAsSe by Materials Project

description: CeAsSe is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.98–3.12 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.96–3.10 Å. As1- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.67–3.09 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce3+ atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.
DOI: 10.17188/1277532
title: Materials Data on Sr4Mn2Cu3(SO)4 (SG:72) 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: 10.17188/1277533
title: Materials Data on V2PbO6 (SG:62) 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: 10.17188/1277534
title: Materials Data on Eu(ScSe2)2 by Materials Project

description: Eu(ScSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 2.95–3.13 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sc–Se bond distances ranging from 2.58–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sc–Se bond distances ranging from 2.57–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Sc3 square pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Sc3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Eu2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Sc3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three equivalent Sc3+ atoms.
DOI: 10.17188/1277535
title: Materials Data on Ce(Al4Fe)2 by Materials Project

description: CeFe2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.33–2.57 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.82 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Fe and four Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.00 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to three Fe and four Al atoms. Both Al–Al bond lengths are 3.02 Å. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two Fe, and eight Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. Both Al–Al bond lengths are 2.90 Å. In the ninth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1277536
title: Materials Data on NdCu9Sn4 by Materials Project

description: NdCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.59 Å) and eight longer (3.63 Å) Nd–Cu bond lengths. All Nd–Sn bond lengths are 3.50 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.00 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.58–2.69 Å. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cu atoms.
DOI: 10.17188/1277537
title: Materials Data on Sr3LiIrO6 by Materials Project

description: Sr3LiIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.28 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.00 Å. O2- is bonded to one Li1+, four equivalent Sr2+, and one Ir5+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4LiIr octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1277538
title: Materials Data on AlPt3 by Materials Project

description: Pt3Al crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.81 Å. All Pt–Al bond lengths are 2.76 Å. In the second Pt site, Pt is bonded in a water-like geometry to four equivalent Al atoms. There are two shorter (2.56 Å) and two longer (3.13 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 2-coordinate geometry to eight Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.78 Å. There are two shorter (2.59 Å) and two longer (2.90 Å) Pt–Al bond lengths. Al is bonded in a 12-coordinate geometry to twelve Pt atoms.
DOI: 10.17188/1277539
title: Materials Data on Dy5(In2Ni)2 by Materials Project

description: Dy5Ni2In4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Dy–Ni bond lengths are 2.76 Å. There are a spread of Dy–In bond distances ranging from 3.16–3.41 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.24–3.35 Å. In the third Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.20 Å) and four longer (3.33 Å) Dy–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Dy and three In atoms. There are a spread of Ni–In bond distances ranging from 2.84–3.28 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Dy, one Ni, and one In atom. The In–In bond length is 3.27 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Dy, two equivalent Ni, and one In atom.
DOI: 10.17188/1277540
title: Materials Data on Nd(In2Au)2 by Materials Project

description: Nd(AuIn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to four Au and ten In atoms. There are two shorter (3.47 Å) and two longer (3.54 Å) Nd–Au bond lengths. There are a spread of Nd–In bond distances ranging from 3.33–3.76 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Au–In bond distances ranging from 2.86–2.90 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–3.04 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Au atoms. In the second In site, In is bonded to one Nd and four Au atoms to form a mixture of distorted edge and corner-sharing InNdAu4 tetrahedra. In the third In site, In is bonded in a 4-coordinate geometry to three equivalent Nd and four Au atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Au atoms.
DOI: 10.17188/1277541
title: Materials Data on Sc5Bi3 by Materials Project

description: Sc5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.95–3.35 Å. In the second Sc site, Sc is bonded to six Bi atoms to form distorted ScBi6 octahedra that share corners with six equivalent ScBi6 octahedra, corners with four equivalent ScBi5 square pyramids, and faces with two equivalent ScBi5 square pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Sc–Bi bond distances ranging from 2.97–3.28 Å. In the third Sc site, Sc is bonded to five Bi atoms to form distorted ScBi5 square pyramids that share corners with four equivalent ScBi6 octahedra, edges with two equivalent ScBi5 square pyramids, and faces with two equivalent ScBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Sc–Bi bond distances ranging from 3.01–3.06 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.94–3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1277542
title: Materials Data on ZrSnIr by Materials Project

description: IrZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are a spread of Zr–Ir bond distances ranging from 2.87–3.03 Å. There are a spread of Zr–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.
DOI: 10.17188/1277543
title: Materials Data on Eu(GePt)2 by Materials Project

description: Eu(PtGe)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to nine Pt and nine Ge atoms. There are a spread of Eu–Pt bond distances ranging from 3.33–3.81 Å. There are a spread of Eu–Ge bond distances ranging from 3.35–3.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.62–2.73 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.66–2.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Eu and five Pt atoms.
DOI: 10.17188/1277544
title: Materials Data on GdCuSi by Materials Project

description: GdCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing GdSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Gd–Si bond lengths are 3.07 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1277545
title: Materials Data on TmMn6(GaSn2)2 by Materials Project

description: TmMn6Sn4Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to six equivalent Ga and two equivalent Sn atoms to form distorted edge-sharing TmGa6Sn2 hexagonal bipyramids. All Tm–Ga bond lengths are 3.09 Å. Both Tm–Sn bond lengths are 2.91 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.58 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Mn–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1277546
title: Materials Data on Np3In by Materials Project

description: Np3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent In atoms to form distorted NpNp8In4 cuboctahedra that share corners with twelve equivalent NpNp8In4 cuboctahedra, edges with eight equivalent InNp12 cuboctahedra, edges with sixteen equivalent NpNp8In4 cuboctahedra, faces with four equivalent InNp12 cuboctahedra, and faces with fourteen equivalent NpNp8In4 cuboctahedra. All Np–Np bond lengths are 3.24 Å. All Np–In bond lengths are 3.24 Å. In is bonded to twelve equivalent Np atoms to form InNp12 cuboctahedra that share corners with twelve equivalent InNp12 cuboctahedra, edges with twenty-four equivalent NpNp8In4 cuboctahedra, faces with six equivalent InNp12 cuboctahedra, and faces with twelve equivalent NpNp8In4 cuboctahedra.
DOI: 10.17188/1277547
title: Materials Data on Mn2Ga5 by Materials Project

description: Mn2Ga5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded to two equivalent Mn and ten Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.61–2.74 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. Both Ga–Ga bond lengths are 2.70 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.
DOI: 10.17188/1277548
title: Materials Data on Ca3Ga3Rh2 by Materials Project

description: Ca3Rh2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Rh and seven Ga atoms. There are a spread of Ca–Rh bond distances ranging from 3.09–3.24 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.44 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.22 Å) and two longer (3.38 Å) Ca–Rh bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.98–3.38 Å. Rh is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Ca and three equivalent Rh atoms.
DOI: 10.17188/1277549
title: Materials Data on KPb2Cl5 by Materials Project

description: KPb2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.60 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.87–3.25 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted ClPb4 trigonal pyramids that share corners with four equivalent ClK2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, an edgeedge with one ClK2Pb3 trigonal bipyramid, and an edgeedge with one ClPb4 trigonal pyramid. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and three Pb2+ atoms to form distorted ClK2Pb3 trigonal bipyramids that share corners with four equivalent ClPb4 trigonal pyramids, edges with two equivalent ClK2Pb3 trigonal bipyramids, and an edgeedge with one ClPb4 trigonal pyramid. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Pb2+ atoms.
DOI: 10.17188/1277550
title: Materials Data on Cu3BiS3 by Materials Project

description: Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.