cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741878
title: Materials Data on Ba4Ta2TiZnO12 by Materials Project

description: Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.11 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1741879
title: Materials Data on Ca2NbFeO6 by Materials Project

description: Ca2FeNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one Fe3+ atom to form distorted corner-sharing OCa2NbFe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Fe3+ atom.
DOI: 10.17188/1741880
title: Materials Data on LiCoSiO4 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: 10.17188/1741881
title: Materials Data on LiVP4(H2O7)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: 10.17188/1741882
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: 10.17188/1741883
title: Materials Data on AlCoN2 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: 10.17188/1741886
title: Materials Data on InNi2Sn by Materials Project

description: Ni2InSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.70 Å. There are two shorter (2.61 Å) and two longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two equivalent Sn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Ni–In bond lengths. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.68 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ni, two equivalent In, and one Sn atom. Both In–In bond lengths are 3.02 Å. The In–Sn bond length is 3.05 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Ni, one In, and two equivalent Sn atoms. The In–In bond length is 3.02 Å. Both In–Sn bond lengths are 3.03 Å. In the third In site, In is bonded in a 9-coordinate geometry to six Ni and three In atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ni and three In atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms.
DOI: 10.17188/1741887
title: Materials Data on BaBi2Br2O5 by Materials Project

description: BaBi2O5Br2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBi2O5Br2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BaO12 cuboctahedra. There are eight shorter (2.90 Å) and four longer (3.24 Å) Ba–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.32 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are four shorter (2.10 Å) and one longer (2.22 Å) Bi–O bond lengths. The Bi–Br bond length is 2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi square pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi5+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi5+ atoms.
DOI: 10.17188/1741889
title: Materials Data on MgZn by Materials Project

description: MgZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1741890
title: Materials Data on LiGePt2 by Materials Project

description: LiPt2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPt2Ge ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Li–Pt bond lengths are 2.64 Å. Pt2- is bonded in a linear geometry to one Li1+ and one Ge3+ atom. The Pt–Ge bond length is 2.22 Å. Ge3+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1741891
title: Materials Data on Ba2US6 by Materials Project

description: Ba2US6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.71 Å. U4+ is bonded to eight S+1.33- atoms to form distorted corner-sharing US8 hexagonal bipyramids. There are four shorter (2.75 Å) and four longer (2.83 Å) U–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one U4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent U4+ atoms.
DOI: 10.17188/1741892
title: Materials Data on MgH18I2O9 by Materials Project

description: Mg(H2O)6(H2O)3(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four magnesium;hexahydrate molecules, and twelve water molecules.
DOI: 10.17188/1741893
title: Materials Data on Cd(AsO4)4 by Materials Project

description: Cd(AsO4)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cd(AsO4)4 ribbon oriented in the (1, 0, 0) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1741894
title: Materials Data on Li2MnP2O7 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: 10.17188/1741896
title: Materials Data on Y2Nb3Ge4 by Materials Project

description: Y2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.09 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.88 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1741897
title: Materials Data on BeCuO5F4 by Materials Project

description: Be2Cu(O3F4)2CuO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuO4 cluster and one Be2Cu(O3F4)2 ribbon oriented in the (1, 0, 0) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Be2Cu(O3F4)2 ribbon, Be is bonded to four F atoms to form BeF4 tetrahedra that share corners with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Be–F bond distances ranging from 1.51–1.69 Å. Cu is bonded to two equivalent O and four F atoms to form distorted CuO2F4 octahedra that share corners with four equivalent BeF4 tetrahedra. Both Cu–O bond lengths are 1.82 Å. There are two shorter (1.84 Å) and two longer (2.33 Å) Cu–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.85 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one Cu and one O atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Be and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Be atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Be and one Cu atom.
DOI: 10.17188/1741898
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.48 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. In the third Mg site, Mg is bonded to six Ca and six equivalent Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, edges with twelve CaCa6Mg6 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve CaCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å.
DOI: 10.17188/1741899
title: Materials Data on SrGdCuS3 by Materials Project

description: SrGdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent GdS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–S bond distances ranging from 3.01–3.24 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with six equivalent SrS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with four equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.74–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with three equivalent SrS7 pentagonal bipyramids. There are two shorter (2.32 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent SSr2Gd2Cu2 octahedra, corners with four equivalent SSr2Gd2Cu square pyramids, edges with two equivalent SSr2Gd2Cu2 octahedra, and edges with three equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent SSr2Gd2Cu2 octahedra, edges with three equivalent SSr2Gd2Cu2 octahedra, and edges with two equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–85°.
DOI: 10.17188/1741900
title: Materials Data on YbTe4Pb3 by Materials Project

description: YbPb3Te4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with ten PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Yb–Te bond lengths are 3.21 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent YbTe6 octahedra, corners with three equivalent PbTe6 octahedra, edges with three equivalent YbTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Te bond distances ranging from 3.26–3.32 Å. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent YbTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Pb–Te bond lengths are 3.27 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Yb2+ and four Pb2+ atoms to form a mixture of edge and corner-sharing TeYb2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to one Yb2+ and five Pb2+ atoms to form a mixture of edge and corner-sharing TeYbPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1741901
title: Materials Data on Eu2H16S3O20 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: 10.17188/1741902
title: Materials Data on Tb5Bi3 by Materials Project

description: Tb5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Tb–Bi bond lengths are 3.28 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.14–3.45 Å. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1741903
title: Materials Data on RbNa2Bi by Materials Project

description: RbNa2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Bi atoms. All Rb–Na bond lengths are 3.53 Å. All Rb–Bi bond lengths are 4.07 Å. Na is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Bi atoms. All Na–Bi bond lengths are 3.53 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Na atoms.