cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739223
title: Materials Data on KTiO3 by Materials Project

description: KTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent TiO6 octahedra, faces with eight KO12 cuboctahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are six shorter (2.90 Å) and six longer (3.11 Å) K–O bond lengths. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are six shorter (2.91 Å) and six longer (2.94 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted L-shaped geometry to four K and two equivalent Ti atoms.
DOI: 10.17188/1739224
title: Materials Data on Li4V3Cr3(FeO8)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: 10.17188/1739226
title: Materials Data on MnSO8 by Materials Project

description: MnO4SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mangan(iv)-hydroxyd molecules and four sulfuric acid molecules.
DOI: 10.17188/1739227
title: Materials Data on SbTe(N3F2)3 by Materials Project

description: SbTe(N3F2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbTe(N3F2)3 ribbons oriented in the (0, 1, 0) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.96 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one N+0.33- and one Te4+ atom. The N–N bond length is 1.24 Å. The N–Te bond length is 2.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one N+0.33- and one Te4+ atom. The N–N bond length is 1.24 Å. The N–Te bond length is 2.04 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one N+0.33- and one Te4+ atom. The N–N bond length is 1.24 Å. The N–Te bond length is 2.04 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the ninth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. Te4+ is bonded in a 5-coordinate geometry to three N+0.33- and two F1- atoms. There are one shorter (2.64 Å) and one longer (2.92 Å) Te–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Te4+ atom.
DOI: 10.17188/1739230
title: Materials Data on Na2(ReSe2)3 by Materials Project

description: Na2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.08–3.47 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.57 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Na1+ and one Re+3.33+ atom. In the sixth Se2- site, Se2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SeNa3Re2 trigonal bipyramids.
DOI: 10.17188/1739231
title: Materials Data on Pr2SiRh3 by Materials Project

description: Pr2Rh3Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine equivalent Rh atoms. There are three shorter (2.94 Å) and six longer (3.25 Å) Pr–Rh bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Pr, four equivalent Rh, and two equivalent Si atoms. All Rh–Rh bond lengths are 2.86 Å. Both Rh–Si bond lengths are 2.58 Å. Si is bonded to six equivalent Rh atoms to form distorted corner-sharing SiRh6 cuboctahedra.
DOI: 10.17188/1739233
title: Materials Data on EuGa3(BO3)4 by Materials Project

description: EuGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Eu–O bond lengths are 2.42 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent EuO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1739234
title: Materials Data on La2CoNiO6 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: 10.17188/1739236
title: Materials Data on Li8Co(O2F)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: 10.17188/1739237
title: Materials Data on Hf2TcNi by Materials Project

description: Hf2TcNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcNi ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Ni atom. The Hf–Tc bond length is 2.26 Å. The Hf–Ni bond length is 2.41 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Ni is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1739238
title: Materials Data on VO3 by Materials Project

description: VO3 crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two VO3 sheets oriented in the (0, 0, 1) direction. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent V atoms. In the second O site, O is bonded in a water-like geometry to two equivalent V atoms.
DOI: 10.17188/1739239
title: Materials Data on PmTmMg2 by Materials Project

description: Mg2TmPm is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pm atoms. All Mg–Tm bond lengths are 3.30 Å. All Mg–Pm bond lengths are 3.30 Å. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1739240
title: Materials Data on Na3Sc2(WO4)3 by Materials Project

description: Na3Sc2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six WO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All W–O bond lengths are 1.89 Å. In the second W5+ site, W5+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of W–O bond distances ranging from 1.81–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one W5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one W5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sc3+, and one W5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa2ScW trigonal pyramids.
DOI: 10.17188/1739241
title: Materials Data on LiScSn by Materials Project

description: LiScSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent Sc and six equivalent Sn atoms to form distorted LiSc4Sn6 tetrahedra that share corners with four equivalent SnLi6Sc4 tetrahedra, corners with six equivalent LiSc4Sn6 tetrahedra, edges with six equivalent SnLi6Sc4 tetrahedra, and faces with twelve equivalent LiSc4Sn6 tetrahedra. All Li–Sc bond lengths are 2.92 Å. All Li–Sn bond lengths are 3.38 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Sc–Sn bond lengths are 2.92 Å. Sn is bonded to six equivalent Li and four equivalent Sc atoms to form distorted SnLi6Sc4 tetrahedra that share corners with four equivalent LiSc4Sn6 tetrahedra, corners with six equivalent SnLi6Sc4 tetrahedra, edges with six equivalent LiSc4Sn6 tetrahedra, and faces with twelve equivalent SnLi6Sc4 tetrahedra.
DOI: 10.17188/1739242
title: Materials Data on AsPb3 by Materials Project

description: Pb3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded in a 2-coordinate geometry to six equivalent Pb and two equivalent As atoms. There are two shorter (3.37 Å) and four longer (3.41 Å) Pb–Pb bond lengths. Both Pb–As bond lengths are 3.30 Å. As is bonded in a 6-coordinate geometry to six equivalent Pb atoms.
DOI: 10.17188/1739243
title: Materials Data on Li5Mn3(BO3)4 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: 10.17188/1739244
title: Materials Data on LaYIn6 by Materials Project

description: LaYIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve In atoms to form LaIn12 cuboctahedra that share corners with four equivalent LaIn12 cuboctahedra, corners with eight equivalent YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with twelve InLa4In8 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.38 Å) La–In bond lengths. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, corners with eight equivalent LaIn12 cuboctahedra, edges with twenty-four InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. There are eight shorter (3.30 Å) and four longer (3.36 Å) Y–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent La and eight equivalent In atoms to form distorted InLa4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.38 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form InY4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.30 Å. In the third In site, In is bonded to two equivalent La, two equivalent Y, and eight In atoms to form distorted InLa2Y2In8 cuboctahedra that share corners with twelve equivalent InLa2Y2In8 cuboctahedra, edges with four equivalent LaIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.
DOI: 10.17188/1739245
title: Materials Data on Li2MnCoO4 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: 10.17188/1739246
title: Materials Data on TmSeF by Materials Project

description: TmSeF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to two equivalent Se2- and six equivalent F1- atoms to form TmSe2F6 hexagonal bipyramids that share corners with six equivalent TmSe6 octahedra and edges with six equivalent TmSe2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. Both Tm–Se bond lengths are 2.84 Å. All Tm–F bond lengths are 2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent TmSe2F6 hexagonal bipyramids and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.82 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to four Tm3+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Tm3+ atoms.
DOI: 10.17188/1739249
title: Materials Data on ErAs3 by Materials Project

description: ErAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent As1- atoms to form a mixture of face and corner-sharing ErAs12 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.15 Å) Er–As bond lengths. As1- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.72 Å.
DOI: 10.17188/1739251
title: Materials Data on PrCo(CN)6 by Materials Project

description: PrCo(CN)6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Pr–N bond lengths are 2.49 Å. Co1+ is bonded in a distorted octahedral geometry to six equivalent C+2.33+ atoms. All Co–C bond lengths are 1.86 Å. C+2.33+ is bonded in a distorted linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Pr3+ and one C+2.33+ atom.
DOI: 10.17188/1739253
title: Materials Data on ZrCrMo by Materials Project

description: CrMoZr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mo, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Zr–Zr bond lengths. There are four shorter (3.05 Å) and two longer (3.08 Å) Zr–Mo bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Cr bond lengths. Mo is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Cr atoms to form distorted MoZr6Cr4Mo2 cuboctahedra that share corners with eight equivalent CrZr6Cr2Mo4 cuboctahedra, corners with ten equivalent MoZr6Cr4Mo2 cuboctahedra, edges with six equivalent MoZr6Cr4Mo2 cuboctahedra, faces with six equivalent MoZr6Cr4Mo2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2Mo4 cuboctahedra. Both Mo–Mo bond lengths are 2.66 Å. All Mo–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Cr atoms to form distorted CrZr6Cr2Mo4 cuboctahedra that share corners with eight equivalent MoZr6Cr4Mo2 cuboctahedra, corners with ten equivalent CrZr6Cr2Mo4 cuboctahedra, edges with six equivalent CrZr6Cr2Mo4 cuboctahedra, faces with six equivalent CrZr6Cr2Mo4 cuboctahedra, and faces with twelve equivalent MoZr6Cr4Mo2 cuboctahedra. Both Cr–Cr bond lengths are 2.59 Å.
DOI: 10.17188/1739254
title: Materials Data on Mn2HgO4 by Materials Project

description: Mn2HgO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.34 Å) Mn–O bond lengths. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. All Hg–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Mn3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OMn3Hg tetrahedra.
DOI: 10.17188/1739255
title: Materials Data on Sr2FeCu(PbO3)2 by Materials Project

description: Sr2FeCu(PbO3)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.98 Å) and two longer (2.17 Å) Fe–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu1+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with thirteen OSr4FePb octahedra, edges with four equivalent OSr4FePb octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4FePb octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1739256
title: Materials Data on Hf2CuRh by Materials Project

description: Hf2RhCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Cu atoms. All Hf–Rh bond lengths are 2.82 Å. All Hf–Cu bond lengths are 2.82 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.