cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279172
title: Materials Data on IrPbBr by Materials Project

description: IrPbBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded to four equivalent Pb atoms to form IrPb4 tetrahedra that share corners with four equivalent BrPb4 tetrahedra, corners with twelve equivalent IrPb4 tetrahedra, and edges with six equivalent BrPb4 tetrahedra. All Ir–Pb bond lengths are 2.97 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Br atoms. All Pb–Br bond lengths are 2.97 Å. Br is bonded to four equivalent Pb atoms to form BrPb4 tetrahedra that share corners with four equivalent IrPb4 tetrahedra, corners with twelve equivalent BrPb4 tetrahedra, and edges with six equivalent IrPb4 tetrahedra.
DOI: 10.17188/1279173
title: Materials Data on CaHfBe by Materials Project

description: CaBeHf is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded to four equivalent Be and six equivalent Hf atoms to form a mixture of distorted corner and face-sharing CaHf6Be4 tetrahedra. All Ca–Be bond lengths are 2.83 Å. All Ca–Hf bond lengths are 3.27 Å. Be is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Hf atoms. All Be–Hf bond lengths are 2.83 Å. Hf is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Be atoms.
DOI: 10.17188/1279174
title: Materials Data on IrOs2Br by Materials Project

description: Os2IrBr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os+1.50- is bonded to four equivalent Ir4+ and four equivalent Br1- atoms to form a mixture of distorted corner, edge, and face-sharing OsIr4Br4 tetrahedra. All Os–Ir bond lengths are 2.73 Å. All Os–Br bond lengths are 2.73 Å. Ir4+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- and six equivalent Br1- atoms. All Ir–Br bond lengths are 3.15 Å. Br1- is bonded in a distorted body-centered cubic geometry to eight equivalent Os+1.50- and six equivalent Ir4+ atoms.
DOI: 10.17188/1279175
title: Materials Data on NaSrNb2 by Materials Project

description: NaSrNb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. All Na–Nb bond lengths are 3.17 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. All Sr–Nb bond lengths are 3.17 Å. Nb is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sr atoms.
DOI: 10.17188/1279176
title: Materials Data on BiMoRh by Materials Project

description: MoRhBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Bi atoms. All Mo–Rh bond lengths are 2.75 Å. All Mo–Bi bond lengths are 2.75 Å. Rh is bonded in a 10-coordinate geometry to four equivalent Mo and six equivalent Bi atoms. All Rh–Bi bond lengths are 3.17 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Mo and six equivalent Rh atoms.
DOI: 10.17188/1279177
title: Materials Data on TaTiAl by Materials Project

description: TiAlTa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ta and six equivalent Al atoms. All Ti–Ta bond lengths are 2.75 Å. All Ti–Al bond lengths are 3.17 Å. Ta is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ta–Al bond lengths are 2.75 Å. Al is bonded to six equivalent Ti and four equivalent Ta atoms to form a mixture of distorted corner and face-sharing AlTa4Ti6 tetrahedra.
DOI: 10.17188/1279178
title: Materials Data on LaBeOs2 by Materials Project

description: BeLaOs2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Os2- atoms to form BeOs4 tetrahedra that share corners with four equivalent OsLa4Os4 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, edges with six equivalent OsLa4Os4 tetrahedra, and faces with four equivalent LaOs10 tetrahedra. All Be–Os bond lengths are 2.82 Å. La2+ is bonded to ten Os2- atoms to form distorted LaOs10 tetrahedra that share corners with six equivalent LaOs10 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with sixteen OsLa4Os4 tetrahedra, edges with six equivalent OsLa6Be4Os4 tetrahedra, faces with four equivalent BeOs4 tetrahedra, faces with four equivalent OsLa4Os4 tetrahedra, and faces with twelve equivalent LaOs10 tetrahedra. There are four shorter (2.82 Å) and six longer (3.25 Å) La–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to four equivalent La2+ and four equivalent Os2- atoms to form distorted OsLa4Os4 tetrahedra that share corners with four equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, corners with twelve equivalent OsLa6Be4Os4 tetrahedra, edges with six equivalent BeOs4 tetrahedra, edges with twelve equivalent OsLa4Os4 tetrahedra, faces with four equivalent LaOs10 tetrahedra, and faces with four equivalent OsLa6Be4Os4 tetrahedra. All Os–Os bond lengths are 2.82 Å. In the second Os2- site, Os2- is bonded to four equivalent Be2+, six equivalent La2+, and four equivalent Os2- atoms to form distorted OsLa6Be4Os4 tetrahedra that share corners with four equivalent LaOs10 tetrahedra, corners with eighteen OsLa4Os4 tetrahedra, edges with six equivalent LaOs10 tetrahedra, and faces with sixteen OsLa4Os4 tetrahedra.
DOI: 10.17188/1279179
title: Materials Data on NiRuBr2 by Materials Project

description: RuNiBr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ru–Br bond lengths are 2.79 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ni–Br bond lengths are 2.79 Å. Br is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms.
DOI: 10.17188/1279180
title: Materials Data on Be2CdP by Materials Project

description: Be2CdP is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent P atoms. All Be–Cd bond lengths are 2.64 Å. All Be–P bond lengths are 2.64 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Be and six equivalent P atoms. All Cd–P bond lengths are 3.05 Å. P is bonded in a distorted body-centered cubic geometry to eight equivalent Be and six equivalent Cd atoms.
DOI: 10.17188/1279181
title: Materials Data on BaNbTc2 by Materials Project

description: BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ba–Tc bond lengths are 2.95 Å. Nb4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.95 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Nb4+ atoms.
DOI: 10.17188/1279182
title: Materials Data on BaScIr by Materials Project

description: BaScIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ir atoms. All Ba–Sc bond lengths are 2.96 Å. All Ba–Ir bond lengths are 2.96 Å. Sc is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ir atoms. All Sc–Ir bond lengths are 3.42 Å. Ir is bonded to four equivalent Ba and six equivalent Sc atoms to form a mixture of distorted corner and face-sharing IrBa4Sc6 tetrahedra.
DOI: 10.17188/1279183
title: Materials Data on SrCrPd2 by Materials Project

description: SrCrPd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Pd atoms. All Sr–Cr bond lengths are 2.97 Å. There are four shorter (2.97 Å) and six longer (3.43 Å) Sr–Pd bond lengths. Cr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pd atoms. All Cr–Pd bond lengths are 2.97 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sr and four equivalent Pd atoms to form distorted PdSr4Pd4 tetrahedra that share corners with twelve equivalent PdSr6Cr4Pd4 tetrahedra, edges with twelve equivalent PdSr4Pd4 tetrahedra, and faces with four equivalent PdSr6Cr4Pd4 tetrahedra. All Pd–Pd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded to six equivalent Sr, four equivalent Cr, and four equivalent Pd atoms to form distorted PdSr6Cr4Pd4 tetrahedra that share corners with eighteen PdSr4Pd4 tetrahedra and faces with sixteen PdSr6Cr4Pd4 tetrahedra.
DOI: 10.17188/1279186
title: Materials Data on BaYSc by Materials Project

description: BaYSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to six equivalent Y and four equivalent Sc atoms to form a mixture of distorted face and corner-sharing BaY6Sc4 tetrahedra. All Ba–Y bond lengths are 4.01 Å. All Ba–Sc bond lengths are 3.47 Å. Y is bonded in a 10-coordinate geometry to six equivalent Ba and four equivalent Sc atoms. All Y–Sc bond lengths are 3.47 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Y atoms.
DOI: 10.17188/1279187
title: Materials Data on Be2ReCl by Materials Project

description: Be2ReCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Re atoms. All Be–Be bond lengths are 2.53 Å. All Be–Re bond lengths are 2.53 Å. In the second Be site, Be is bonded to four equivalent Be and four equivalent Cl atoms to form edge-sharing BeBe4Cl4 tetrahedra. All Be–Cl bond lengths are 2.53 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Cl atoms. All Re–Cl bond lengths are 2.53 Å. Cl is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Re atoms.
DOI: 10.17188/1279188
title: Materials Data on BeInBi by Materials Project

description: BeInBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Bi atoms to form BeBi4 tetrahedra that share corners with four equivalent InBi4 tetrahedra, corners with twelve equivalent BeBi4 tetrahedra, and edges with six equivalent InBi4 tetrahedra. All Be–Bi bond lengths are 3.04 Å. In is bonded to four equivalent Bi atoms to form InBi4 tetrahedra that share corners with four equivalent BeBi4 tetrahedra, corners with twelve equivalent InBi4 tetrahedra, and edges with six equivalent BeBi4 tetrahedra. All In–Bi bond lengths are 3.04 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent In atoms.
DOI: 10.17188/1279189
title: Materials Data on BaMgOs2 by Materials Project

description: BaMgOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Ba–Os bond lengths are 2.96 Å. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Mg–Os bond lengths are 2.96 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1279190
title: Materials Data on BaHfMg2 by Materials Project

description: BaMg2Hf crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to ten Mg and four equivalent Hf atoms. There are four shorter (3.35 Å) and six longer (3.87 Å) Ba–Mg bond lengths. All Ba–Hf bond lengths are 3.35 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Ba, four equivalent Mg, and four equivalent Hf atoms. All Mg–Mg bond lengths are 3.35 Å. All Mg–Hf bond lengths are 3.35 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms.
DOI: 10.17188/1279191
title: Materials Data on CrNi2Hg by Materials Project

description: CrNi2Hg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to ten Ni and four equivalent Hg atoms. There are four shorter (2.65 Å) and six longer (3.06 Å) Cr–Ni bond lengths. All Cr–Hg bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Cr, four equivalent Ni, and four equivalent Hg atoms. All Ni–Ni bond lengths are 2.65 Å. All Ni–Hg bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Cr, four equivalent Ni, and six equivalent Hg atoms. All Ni–Hg bond lengths are 3.06 Å. Hg is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Ni atoms.
DOI: 10.17188/1279192
title: Materials Data on ZrAlW by Materials Project

description: ZrAlW is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to four equivalent W atoms to form distorted ZrW4 tetrahedra that share corners with four equivalent AlW4 tetrahedra, corners with twelve equivalent ZrW4 tetrahedra, and edges with six equivalent AlW4 tetrahedra. All Zr–W bond lengths are 2.76 Å. W is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All W–Al bond lengths are 2.76 Å. Al is bonded to four equivalent W atoms to form distorted AlW4 tetrahedra that share corners with four equivalent ZrW4 tetrahedra, corners with twelve equivalent AlW4 tetrahedra, and edges with six equivalent ZrW4 tetrahedra.
DOI: 10.17188/1279193
title: Materials Data on BaSiTc2 by Materials Project

description: BaTc2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to ten Tc3- atoms to form distorted BaTc10 tetrahedra that share corners with six equivalent BaTc10 tetrahedra, corners with twelve equivalent TcBa4Tc4 tetrahedra, faces with four equivalent TcBa4Tc4 tetrahedra, and faces with twelve equivalent BaTc10 tetrahedra. There are four shorter (2.94 Å) and six longer (3.39 Å) Ba–Tc bond lengths. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 8-coordinate geometry to six equivalent Ba2+, four equivalent Tc3-, and four equivalent Si4+ atoms. All Tc–Tc bond lengths are 2.94 Å. All Tc–Si bond lengths are 2.94 Å. In the second Tc3- site, Tc3- is bonded to four equivalent Ba2+ and four equivalent Tc3- atoms to form distorted TcBa4Tc4 tetrahedra that share corners with twelve equivalent BaTc10 tetrahedra, edges with twelve equivalent TcBa4Tc4 tetrahedra, and faces with four equivalent BaTc10 tetrahedra. Si4+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms.
DOI: 10.17188/1279194
title: Materials Data on BeCuBr by Materials Project

description: BeCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Cu atoms to form BeCu4 tetrahedra that share corners with four equivalent BrCu4 tetrahedra, corners with twelve equivalent BeCu4 tetrahedra, and edges with six equivalent BrCu4 tetrahedra. All Be–Cu bond lengths are 2.60 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Br atoms. All Cu–Br bond lengths are 2.60 Å. Br is bonded to four equivalent Cu atoms to form BrCu4 tetrahedra that share corners with four equivalent BeCu4 tetrahedra, corners with twelve equivalent BrCu4 tetrahedra, and edges with six equivalent BeCu4 tetrahedra.
DOI: 10.17188/1279195
title: Materials Data on SrZrCo by Materials Project

description: SrZrCo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to four equivalent Zr and six equivalent Co atoms. All Sr–Zr bond lengths are 2.84 Å. All Sr–Co bond lengths are 3.28 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Co atoms. All Zr–Co bond lengths are 2.84 Å. Co is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Zr atoms.
DOI: 10.17188/1279196
title: Materials Data on BeBiOs2 by Materials Project

description: BeOs2Bi crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Os+1.50- atoms to form corner-sharing BeOs4 tetrahedra. All Be–Os bond lengths are 2.76 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted body-centered cubic geometry to four equivalent Os+1.50- and four equivalent Bi1+ atoms. All Os–Os bond lengths are 2.76 Å. All Os–Bi bond lengths are 2.76 Å. In the second Os+1.50- site, Os+1.50- is bonded to four equivalent Be2+ and four equivalent Os+1.50- atoms to form distorted OsBe4Os4 tetrahedra that share corners with four equivalent BiOs4 tetrahedra, edges with six equivalent BiOs4 tetrahedra, and edges with twelve equivalent OsBe4Os4 tetrahedra. Bi1+ is bonded to four equivalent Os+1.50- atoms to form distorted BiOs4 tetrahedra that share corners with four equivalent OsBe4Os4 tetrahedra, corners with twelve equivalent BiOs4 tetrahedra, and edges with six equivalent OsBe4Os4 tetrahedra.
DOI: 10.17188/1279197
title: Materials Data on LaReB by Materials Project

description: LaReB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Re and six equivalent B atoms. All La–Re bond lengths are 2.64 Å. All La–B bond lengths are 3.05 Å. Re is bonded in a body-centered cubic geometry to four equivalent La and four equivalent B atoms. All Re–B bond lengths are 2.64 Å. B is bonded in a distorted q6 geometry to six equivalent La and four equivalent Re atoms.
DOI: 10.17188/1279198
title: Materials Data on ZrBeCd by Materials Project

description: BeZrCd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Zr atoms to form BeZr4 tetrahedra that share corners with four equivalent CdZr4 tetrahedra, corners with twelve equivalent BeZr4 tetrahedra, and edges with six equivalent CdZr4 tetrahedra. All Be–Zr bond lengths are 2.78 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Cd atoms. All Zr–Cd bond lengths are 2.78 Å. Cd is bonded to four equivalent Zr atoms to form CdZr4 tetrahedra that share corners with four equivalent BeZr4 tetrahedra, corners with twelve equivalent CdZr4 tetrahedra, and edges with six equivalent BeZr4 tetrahedra.
DOI: 10.17188/1279199
title: Materials Data on HfBe2Bi by Materials Project

description: Be2HfBi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Hf atoms to form corner-sharing BeHf4 tetrahedra. All Be–Hf bond lengths are 2.90 Å. In the second Be site, Be is bonded to four equivalent Bi atoms to form corner-sharing BeBi4 tetrahedra. All Be–Bi bond lengths are 2.90 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Bi atoms. All Hf–Bi bond lengths are 2.90 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Hf atoms.
DOI: 10.17188/1279200
title: Materials Data on BiBTe by Materials Project

description: BBiTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. B3- is bonded in a body-centered cubic geometry to four equivalent Bi5+ and four equivalent Te2- atoms. All B–Bi bond lengths are 2.87 Å. All B–Te bond lengths are 2.87 Å. Bi5+ is bonded in a 10-coordinate geometry to four equivalent B3- and six equivalent Te2- atoms. All Bi–Te bond lengths are 3.32 Å. Te2- is bonded in a 10-coordinate geometry to four equivalent B3- and six equivalent Bi5+ atoms.
DOI: 10.17188/1279201
title: Materials Data on BaCaRu2 by Materials Project

description: BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ca and ten Ru atoms. All Ba–Ca bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Ba–Ru bond lengths. Ca is bonded in a 4-coordinate geometry to four equivalent Ba and ten Ru atoms. There are four shorter (3.06 Å) and six longer (3.53 Å) Ca–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ba and four equivalent Ca atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent RuBa6Ca4 tetrahedra, edges with twelve equivalent RuBa4Ca6 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra. In the second Ru site, Ru is bonded to four equivalent Ba and six equivalent Ca atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent RuBa4Ca6 tetrahedra, edges with twelve equivalent RuBa6Ca4 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra.
DOI: 10.17188/1279202
title: Materials Data on KBa2Re by Materials Project

description: KBa2Re crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Re atoms. All K–Ba bond lengths are 3.64 Å. All K–Re bond lengths are 3.64 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Re atoms to form distorted edge-sharing BaBa4Re4 tetrahedra. All Ba–Ba bond lengths are 3.64 Å. All Ba–Re bond lengths are 3.64 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent K, four equivalent Ba, and six equivalent Re atoms. All Ba–Re bond lengths are 4.21 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent K and ten Ba atoms.
DOI: 10.17188/1279203
title: Materials Data on AlB2Pb by Materials Project

description: AlB2Pb is Fluorite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Al is bonded in a body-centered cubic geometry to four equivalent B and four equivalent Pb atoms. All Al–B bond lengths are 2.77 Å. All Al–Pb bond lengths are 2.77 Å. There are two inequivalent B sites. In the first B site, B is bonded to four equivalent Pb atoms to form corner-sharing BPb4 tetrahedra. All B–Pb bond lengths are 2.77 Å. In the second B site, B is bonded to four equivalent Al atoms to form corner-sharing BAl4 tetrahedra. Pb is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent B atoms.