cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187284
title: Materials Data on CuS2 by Materials Project

description: CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.
DOI: 10.17188/1187285
title: Materials Data on BaSe by Materials Project

description: BaSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Ba–Se bond lengths are 3.48 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1187286
title: Materials Data on B2Au by Materials Project

description: AuB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Au is bonded to twelve equivalent B atoms to form a mixture of distorted edge and face-sharing AuB12 cuboctahedra. All Au–B bond lengths are 2.74 Å. B is bonded in a distorted trigonal planar geometry to six equivalent Au and three equivalent B atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1187287
title: Materials Data on Ca by Materials Project

description: Ca is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca atoms to form a mixture of edge and corner-sharing CaCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Ca bond lengths are 3.52 Å.
DOI: 10.17188/1187288
title: Materials Data on CaTe by Materials Project

description: CaTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ca–Te bond lengths are 3.40 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ca2+ atoms.
DOI: 10.17188/1187289
title: Materials Data on CdCuSb by Materials Project

description: CuCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CdSb framework. In the CdSb framework, Cd2+ is bonded to four equivalent Sb3- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.84 Å. Sb3- is bonded to four equivalent Cd2+ atoms to form distorted corner-sharing SbCd4 tetrahedra.
DOI: 10.17188/1187290
title: Materials Data on Li2CdGe by Materials Project

description: Li2CdGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ge atoms. All Li–Cd bond lengths are 2.79 Å. All Li–Ge bond lengths are 2.79 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1187291
title: Materials Data on LiCdP by Materials Project

description: LiCdP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent P3- atoms. All Li–Cd bond lengths are 2.58 Å. All Li–P bond lengths are 2.58 Å. Cd2+ is bonded to four equivalent Li1+ and six equivalent P3- atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent PLi4Cd6 tetrahedra, corners with six equivalent CdLi4P6 tetrahedra, edges with six equivalent PLi4Cd6 tetrahedra, and faces with twelve equivalent CdLi4P6 tetrahedra. All Cd–P bond lengths are 2.98 Å. P3- is bonded to four equivalent Li1+ and six equivalent Cd2+ atoms to form distorted PLi4Cd6 tetrahedra that share corners with four equivalent CdLi4P6 tetrahedra, corners with six equivalent PLi4Cd6 tetrahedra, edges with six equivalent CdLi4P6 tetrahedra, and faces with twelve equivalent PLi4Cd6 tetrahedra.
DOI: 10.17188/1187292
title: Materials Data on CeO by Materials Project

description: CeO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.49 Å. O is bonded to six equivalent Ce atoms to form a mixture of edge and corner-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187293
title: Materials Data on HfSi2 by Materials Project

description: HfSi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å.
DOI: 10.17188/1187294
title: Materials Data on EuCoGe3 by Materials Project

description: EuCoGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Co and twelve Ge atoms. There are one shorter (3.40 Å) and four longer (3.45 Å) Eu–Co bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.15–3.31 Å. Co is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.30 Å) and four longer (2.36 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Eu, one Co, and four equivalent Ge atoms.
DOI: 10.17188/1187295
title: Materials Data on CoGe by Materials Project

description: CoGe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.61 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Co atoms.
DOI: 10.17188/1187296
title: Materials Data on ScF3 by Materials Project

description: ScF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1187297
title: Materials Data on ZnS by Materials Project

description: ZnS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1187298
title: Materials Data on Sr(GeRh)2 by Materials Project

description: Sr(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Sr–Rh bond lengths are 3.46 Å. All Sr–Ge bond lengths are 3.32 Å. Rh is bonded to four equivalent Sr and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhSr4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.90 Å.
DOI: 10.17188/1187299
title: Materials Data on Ba(GeRh)2 by Materials Project

description: Ba(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Ba–Rh bond lengths are 3.72 Å. All Ba–Ge bond lengths are 3.49 Å. Rh is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhBa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.
DOI: 10.17188/1187300
title: Materials Data on LuRh3C by Materials Project

description: LuRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Rh atoms to form LuRh12 cuboctahedra that share corners with twelve equivalent LuRh12 cuboctahedra, faces with six equivalent LuRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Lu–Rh bond lengths are 2.94 Å. Rh is bonded to four equivalent Lu and two equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.08 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent LuRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187301
title: Materials Data on Pu by Materials Project

description: Pu is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to eight equivalent Pu atoms. All Pu–Pu bond lengths are 2.78 Å.
DOI: 10.17188/1187302
title: Materials Data on CdSe by Materials Project

description: CdSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. Se2- is bonded to four equivalent Cd2+ atoms to form corner-sharing SeCd4 tetrahedra.
DOI: 10.17188/1187303
title: Materials Data on MgNi3C by Materials Project

description: MgCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ni atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent MgNi12 cuboctahedra, faces with six equivalent MgNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. All Mg–Ni bond lengths are 2.69 Å. Ni is bonded in a distorted linear geometry to four equivalent Mg and two equivalent C atoms. Both Ni–C bond lengths are 1.91 Å. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent MgNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187304
title: Materials Data on ZrRu3C by Materials Project

description: ZrRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ru atoms to form ZrRu12 cuboctahedra that share corners with twelve equivalent ZrRu12 cuboctahedra, faces with six equivalent ZrRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Zr–Ru bond lengths are 2.90 Å. Ru is bonded to four equivalent Zr and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuZr4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.05 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ZrRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187305
title: Materials Data on PrRh3C by Materials Project

description: PrRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Rh atoms to form PrRh12 cuboctahedra that share corners with twelve equivalent PrRh12 cuboctahedra, faces with six equivalent PrRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Pr–Rh bond lengths are 3.01 Å. Rh is bonded to four equivalent Pr and two equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing RhPr4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.13 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187306
title: Materials Data on ReC by Materials Project

description: ReC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing ReC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Re–C bond lengths are 2.18 Å. C4- is bonded to six equivalent Re4+ atoms to form a mixture of edge and corner-sharing CRe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187307
title: Materials Data on VSi2 by Materials Project

description: VSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. V is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. Si is bonded in a 10-coordinate geometry to five equivalent V and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.67 Å.
DOI: 10.17188/1187308
title: Materials Data on ScRh3C by Materials Project

description: ScRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form ScRh12 cuboctahedra that share corners with twelve equivalent ScRh12 cuboctahedra, faces with six equivalent ScRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Sc–Rh bond lengths are 2.90 Å. Rh is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RhSc4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.05 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187309
title: Materials Data on TmRh3C by Materials Project

description: TmRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Rh atoms to form TmRh12 cuboctahedra that share corners with twelve equivalent TmRh12 cuboctahedra, faces with six equivalent TmRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Tm–Rh bond lengths are 2.94 Å. Rh is bonded to four equivalent Tm and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RhTm4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.08 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent TmRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187310
title: Materials Data on YbRh3C by Materials Project

description: YbRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Rh atoms to form YbRh12 cuboctahedra that share corners with twelve equivalent YbRh12 cuboctahedra, faces with six equivalent YbRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Yb–Rh bond lengths are 2.92 Å. Rh is bonded to four equivalent Yb and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhYb4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.07 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent YbRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187311
title: Materials Data on Sm3SnC by Materials Project

description: Sm3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Sm3Sn framework. In the Sm3Sn framework, Sm is bonded in a linear geometry to two equivalent Sn atoms. Both Sm–Sn bond lengths are 2.87 Å. Sn is bonded to six equivalent Sm atoms to form corner-sharing SnSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187312
title: Materials Data on Nb5Ga13 by Materials Project

description: Nb5Ga13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with four equivalent NbGa12 cuboctahedra, edges with eight GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with four GaNb4Ga8 cuboctahedra. There are a spread of Nb–Ga bond distances ranging from 2.69–3.00 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.73–2.96 Å. In the third Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight GaNb4Ga8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.93 Å) Nb–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.69–3.00 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. There are four shorter (2.69 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to six equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the fifth Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb and eight Ga atoms.
DOI: 10.17188/1187313
title: Materials Data on ThC2 by Materials Project

description: ThC2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent C2- atoms to form ThC6 octahedra that share corners with twelve equivalent ThC6 octahedra and corners with six equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 74°. All Th–C bond lengths are 2.57 Å. C2- is bonded to three equivalent Th4+ and one C2- atom to form CTh3C tetrahedra that share corners with three equivalent ThC6 octahedra and corners with fifteen equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å.
DOI: 10.17188/1187314
title: Materials Data on Ti2C by Materials Project

description: Ti2C is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.11 Å. C4- is bonded to six equivalent Ti2+ atoms to form edge-sharing CTi6 octahedra.
DOI: 10.17188/1187315
title: Materials Data on PdO by Materials Project

description: PdO is Halite, Rock Salt structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.27 Å) and two longer (2.29 Å) Pd–O bond lengths. O2- is bonded to six equivalent Pd2+ atoms to form a mixture of corner and edge-sharing OPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187316
title: Materials Data on Pd2O by Materials Project

description: Pd2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent O atoms. Both Pd–O bond lengths are 1.97 Å. O is bonded to four equivalent Pd atoms to form corner-sharing OPd4 tetrahedra.
DOI: 10.17188/1187317
title: Materials Data on CaCd by Materials Project

description: CdCa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.34 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1187318
title: Materials Data on Ba2PrSbO6 by Materials Project

description: Ba2PrSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.08 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.34 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Sb5+ atom.