cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745708
title: Materials Data on TbEu3 by Materials Project

description: TbEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Eu atoms to form TbEu12 cuboctahedra that share corners with six equivalent TbEu12 cuboctahedra, corners with twelve equivalent EuTb4Eu8 cuboctahedra, edges with eighteen equivalent EuTb4Eu8 cuboctahedra, faces with eight equivalent TbEu12 cuboctahedra, and faces with twelve equivalent EuTb4Eu8 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.83 Å) Tb–Eu bond lengths. Eu is bonded to four equivalent Tb and eight equivalent Eu atoms to form EuTb4Eu8 cuboctahedra that share corners with four equivalent TbEu12 cuboctahedra, corners with fourteen equivalent EuTb4Eu8 cuboctahedra, edges with six equivalent TbEu12 cuboctahedra, edges with twelve equivalent EuTb4Eu8 cuboctahedra, faces with four equivalent TbEu12 cuboctahedra, and faces with sixteen equivalent EuTb4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.76–3.91 Å.
DOI: 10.17188/1745709
title: Materials Data on Hg2SN2Cl4O3 by Materials Project

description: (HgCl2)2N2SO3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four ammonia molecules, four mercuric chloride molecules, and two sulfur trioxide molecules.
DOI: 10.17188/1745710
title: Materials Data on DyMnSn2 by Materials Project

description: DyMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.10–3.36 Å. In the second Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.06–3.31 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.90 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.81–2.88 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Dy and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Dy and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1745711
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: 10.17188/1745712
title: Materials Data on Fe7(SiO3)8 by Materials Project

description: Fe7(SiO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.17 Å) Fe–O bond lengths. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.22 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.11 Å) Fe–O bond lengths. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.29+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.29+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.29+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.29+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1745713
title: Materials Data on Ca2Pr2O5 by Materials Project

description: Ca2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form corner-sharing CaO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.17 Å) Ca–O bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.60 Å. In the second Pr3+ site, Pr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.
DOI: 10.17188/1745714
title: Materials Data on ScMn(BiO3)2 by Materials Project

description: ScMn(BiO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and one Bi3+ atom. In the third O2- site, O2- is bonded to one Sc3+, one Mn3+, and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OScMnBi2 tetrahedra.
DOI: 10.17188/1745715
title: Materials Data on Co5Se4(ClO6)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: 10.17188/1745716
title: Materials Data on TiP2PbO8 by Materials Project

description: PbTiP2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.64–2.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent TiO6 octahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1745717
title: Materials Data on Sr2NdMn3O9 by Materials Project

description: Sr2NdMn3O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.74 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms.
DOI: 10.17188/1745718
title: Materials Data on Li2Mn2P2O9 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: 10.17188/1745721
title: Materials Data on Ca2MnGaO5 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: 10.17188/1745722
title: Materials Data on In10(Pb2S7)3 by Materials Project

description: Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.78 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–S bond distances ranging from 2.57–2.84 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.83 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.60 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms.
DOI: 10.6084/m9.figshare.1189285
title: S8 sandstone

description: Micro-CT image of S8 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S8.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S8.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745723
title: Materials Data on Ho3Fe29 by Materials Project

description: Ho3Fe29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.97–3.20 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.27 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eighteen FeHo2Fe10 cuboctahedra, edges with eight FeHo3Fe9 cuboctahedra, and faces with fourteen FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.58 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.90 Å. In the fifth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.65 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.59 Å. In the eighth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. In the ninth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. In the tenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeHo3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the eleventh Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeHo3Fe9 cuboctahedra. The Fe–Fe bond length is 2.45 Å.
DOI: 10.17188/1745724
title: Materials Data on Li3Mn2VO6 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: 10.17188/1745725
title: Materials Data on Na2Co(Si2O5)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: 10.17188/1745726
title: Materials Data on Sm2CrFe16 by Materials Project

description: Sm2CrFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with six FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the third Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.
DOI: 10.17188/1745727
title: Materials Data on Cs2SnSe3 by Materials Project

description: Cs2SnSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.91 Å. In the second Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form CsSe7 pentagonal bipyramids that share corners with two equivalent CsSe7 pentagonal bipyramids, corners with three equivalent SnSe4 tetrahedra, edges with four equivalent CsSe7 pentagonal bipyramids, and edges with three equivalent SnSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.67–3.92 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent CsSe7 pentagonal bipyramids, edges with three equivalent CsSe7 pentagonal bipyramids, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Sn octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the second Se2- site, Se2- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Sn octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1745728
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Bi atoms. There are one shorter (3.14 Å) and two longer (3.24 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.42 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.15–3.37 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Bi atoms. All Mg–Bi bond lengths are 3.22 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight Mg atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Mg atoms.