cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316390
title: Materials Data on KBiO3 by Materials Project

description: KBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All K–O bond lengths are 3.03 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.14 Å. O2- is bonded to four equivalent K1+ and two equivalent Bi5+ atoms to form a mixture of distorted face, edge, and corner-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1316391
title: Materials Data on Sm3Zn by Materials Project

description: Sm3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Sm and four equivalent Zn atoms. There are a spread of Sm–Sm bond distances ranging from 3.28–3.70 Å. There are two shorter (3.26 Å) and two longer (3.49 Å) Sm–Zn bond lengths. Zn is bonded to twelve equivalent Sm atoms to form a mixture of face and corner-sharing ZnSm12 cuboctahedra.
DOI: 10.17188/1316392
title: Materials Data on YbB4Ru by Materials Project

description: YbRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.62–2.76 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.36 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1316393
title: Materials Data on Ge2O3 by Materials Project

description: Ge2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded to twelve equivalent O2- atoms to form GeO12 cuboctahedra that share corners with twelve equivalent GeO12 cuboctahedra, faces with six equivalent GeO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Ge–O bond lengths are 2.67 Å. In the second Ge3+ site, Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent GeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to six Ge3+ atoms.
DOI: 10.17188/1316394
title: Materials Data on Tl3Br by Materials Project

description: (Tl)3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and six thallium molecules.
DOI: 10.17188/1316395
title: Materials Data on PrHo3 by Materials Project

description: Ho3Pr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with twelve equivalent HoPr4Ho8 cuboctahedra, edges with eight equivalent PrHo12 cuboctahedra, edges with sixteen HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with fourteen HoPr4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.58 Å. All Ho–Pr bond lengths are 3.58 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with four equivalent HoPr4Ho8 cuboctahedra, corners with eight equivalent PrHo12 cuboctahedra, edges with twenty-four HoPr4Ho8 cuboctahedra, faces with six equivalent PrHo12 cuboctahedra, and faces with twelve HoPr4Ho8 cuboctahedra. All Ho–Pr bond lengths are 3.58 Å. Pr is bonded to twelve Ho atoms to form PrHo12 cuboctahedra that share corners with four equivalent PrHo12 cuboctahedra, corners with eight equivalent HoPr4Ho8 cuboctahedra, edges with eight equivalent PrHo12 cuboctahedra, edges with sixteen equivalent HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with fourteen HoPr4Ho8 cuboctahedra.
DOI: 10.17188/1316396
title: Materials Data on VIr by Materials Project

description: IrV crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight equivalent Ir atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) V–V bond lengths. There are a spread of V–Ir bond distances ranging from 2.61–2.84 Å. In the second V site, V is bonded in a 8-coordinate geometry to two equivalent V and eight equivalent Ir atoms. There are a spread of V–Ir bond distances ranging from 2.56–2.75 Å. Ir is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1316397
title: Materials Data on RbSbF6 by Materials Project

description: RbSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent SbF6 octahedra, edges with six equivalent RbF12 cuboctahedra, and faces with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.05 Å) and six longer (3.26 Å) Rb–F bond lengths. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with two equivalent RbF12 cuboctahedra. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom.
DOI: 10.17188/1316398
title: Materials Data on Y(Mn2Fe)4 by Materials Project

description: Y(Mn2Fe)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Mn and eight equivalent Fe atoms. There are four shorter (3.00 Å) and eight longer (3.05 Å) Y–Mn bond lengths. All Y–Fe bond lengths are 3.18 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Y, nine Mn, and four equivalent Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.37–2.89 Å. All Mn–Fe bond lengths are 2.57 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Mn, and four equivalent Fe atoms. All Mn–Fe bond lengths are 2.40 Å. Fe is bonded to two equivalent Y, eight Mn, and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Mn8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å.
DOI: 10.17188/1316399
title: Materials Data on KNd3 by Materials Project

description: KNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Nd atoms to form KNd12 cuboctahedra that share corners with four equivalent KNd12 cuboctahedra, corners with eight equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen equivalent NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.83 Å) K–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent K and eight Nd atoms to form NdK4Nd8 cuboctahedra that share corners with twelve equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent K and eight equivalent Nd atoms to form distorted NdK4Nd8 cuboctahedra that share corners with four equivalent NdK4Nd8 cuboctahedra, corners with eight equivalent KNd12 cuboctahedra, edges with twenty-four NdK4Nd8 cuboctahedra, faces with six equivalent KNd12 cuboctahedra, and faces with twelve NdK4Nd8 cuboctahedra.
DOI: 10.17188/1316400
title: Materials Data on Rb3Cd by Materials Project

description: (Rb)3Cd crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two cadmium molecules and six rubidium molecules.
DOI: 10.17188/1316401
title: Materials Data on Y3Sn by Materials Project

description: Y3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, corners with fourteen equivalent YY8Sn4 cuboctahedra, edges with six equivalent SnY12 cuboctahedra, edges with twelve equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with sixteen equivalent YY8Sn4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.35–3.53 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Y–Sn bond lengths. Sn is bonded to twelve equivalent Y atoms to form SnY12 cuboctahedra that share corners with six equivalent SnY12 cuboctahedra, corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eighteen equivalent YY8Sn4 cuboctahedra, faces with eight equivalent SnY12 cuboctahedra, and faces with twelve equivalent YY8Sn4 cuboctahedra.
DOI: 10.17188/1316402
title: Materials Data on Pa3H by Materials Project

description: Pa3H crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Pa3H ribbons oriented in the (0, 0, 1) direction. Pa is bonded in a distorted L-shaped geometry to two equivalent H atoms. Both Pa–H bond lengths are 2.58 Å. H is bonded in a 6-coordinate geometry to six equivalent Pa atoms.
DOI: 10.17188/1316403
title: Materials Data on PbAuO3 by Materials Project

description: AuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au2+ is bonded to six equivalent O2- atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.07 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form distorted PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Pb–O bond lengths are 2.93 Å. O2- is bonded in a linear geometry to two equivalent Au2+ and four equivalent Pb4+ atoms.
DOI: 10.17188/1316404
title: Materials Data on PbAu3 by Materials Project

description: Au3Pb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Pb atoms. All Au–Au bond lengths are 3.02 Å. All Au–Pb bond lengths are 3.02 Å. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Au–Pb bond lengths are 3.48 Å. Pb is bonded in a body-centered cubic geometry to fourteen Au atoms.
DOI: 10.17188/1316405
title: Materials Data on PbSe2 by Materials Project

description: PbSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pb4+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Pb–Se bond lengths are 3.22 Å. Se2- is bonded in a 5-coordinate geometry to four equivalent Pb4+ and one Se2- atom. The Se–Se bond length is 2.41 Å.
DOI: 10.17188/1316406
title: Materials Data on Yb3W by Materials Project

description: Yb3W crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent W atoms. There are two shorter (3.22 Å) and two longer (3.45 Å) Yb–W bond lengths. W is bonded to twelve equivalent Yb atoms to form a mixture of face and corner-sharing WYb12 cuboctahedra.
DOI: 10.17188/1316407
title: Materials Data on Tb2S2O by Materials Project

description: Tb2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.18 Å. There are two shorter (2.28 Å) and one longer (2.30 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Tb–S bond distances ranging from 2.77–2.96 Å. The Tb–O bond length is 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1316408
title: Materials Data on Pm3Zr by Materials Project

description: Pm3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Zr atoms to form PmPm8Zr4 cuboctahedra that share corners with twelve equivalent PmPm8Zr4 cuboctahedra, edges with eight equivalent ZrPm12 cuboctahedra, edges with sixteen PmPm8Zr4 cuboctahedra, faces with four equivalent ZrPm12 cuboctahedra, and faces with fourteen PmPm8Zr4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Pm–Pm bond lengths. All Pm–Zr bond lengths are 3.52 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Zr atoms to form PmPm8Zr4 cuboctahedra that share corners with four equivalent PmPm8Zr4 cuboctahedra, corners with eight equivalent ZrPm12 cuboctahedra, edges with twenty-four PmPm8Zr4 cuboctahedra, faces with six equivalent ZrPm12 cuboctahedra, and faces with twelve PmPm8Zr4 cuboctahedra. All Pm–Zr bond lengths are 3.53 Å. Zr is bonded to twelve Pm atoms to form ZrPm12 cuboctahedra that share corners with four equivalent ZrPm12 cuboctahedra, corners with eight equivalent PmPm8Zr4 cuboctahedra, edges with eight equivalent ZrPm12 cuboctahedra, edges with sixteen equivalent PmPm8Zr4 cuboctahedra, faces with four equivalent ZrPm12 cuboctahedra, and faces with fourteen PmPm8Zr4 cuboctahedra.
DOI: 10.17188/1316409
title: Materials Data on Na by Materials Project

description: Na is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing NaNa12 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.73 Å) Na–Na bond lengths. In the second Na site, Na is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.73 Å.
DOI: 10.17188/1316410
title: Materials Data on Pm3Zn by Materials Project

description: Pm3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Zn atoms to form distorted PmPm8Zn4 cuboctahedra that share corners with twelve equivalent PmPm8Zn4 cuboctahedra, edges with eight equivalent PmPm8Zn4 cuboctahedra, edges with eight equivalent ZnPm12 cuboctahedra, faces with four equivalent ZnPm12 cuboctahedra, and faces with ten equivalent PmPm8Zn4 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.46 Å) Pm–Pm bond lengths. All Pm–Zn bond lengths are 3.46 Å. In the second Pm site, Pm is bonded in a distorted square co-planar geometry to eight equivalent Pm and four equivalent Zn atoms. All Pm–Zn bond lengths are 3.38 Å. Zn is bonded to twelve Pm atoms to form ZnPm12 cuboctahedra that share corners with four equivalent ZnPm12 cuboctahedra, edges with eight equivalent ZnPm12 cuboctahedra, edges with sixteen equivalent PmPm8Zn4 cuboctahedra, faces with four equivalent ZnPm12 cuboctahedra, and faces with eight equivalent PmPm8Zn4 cuboctahedra.
DOI: 10.17188/1316411
title: Materials Data on SrHg3 by Materials Project

description: SrHg3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form a mixture of face, edge, and corner-sharing SrHg12 cuboctahedra. There are a spread of Sr–Hg bond distances ranging from 3.38–3.53 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Sr atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Sr atoms.
DOI: 10.17188/1316412
title: Materials Data on YbNd3 by Materials Project

description: YbNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nd atoms to form YbNd12 cuboctahedra that share corners with six equivalent YbNd12 cuboctahedra, corners with twelve NdYb4Nd8 cuboctahedra, edges with eighteen NdYb4Nd8 cuboctahedra, faces with eight equivalent YbNd12 cuboctahedra, and faces with twelve NdYb4Nd8 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Yb–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Yb and eight equivalent Nd atoms to form NdYb4Nd8 cuboctahedra that share corners with four equivalent YbNd12 cuboctahedra, corners with fourteen equivalent NdYb4Nd8 cuboctahedra, edges with six equivalent YbNd12 cuboctahedra, edges with twelve equivalent NdYb4Nd8 cuboctahedra, faces with four equivalent YbNd12 cuboctahedra, and faces with sixteen NdYb4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.65–3.76 Å. In the second Nd site, Nd is bonded to four equivalent Yb and eight equivalent Nd atoms to form NdYb4Nd8 cuboctahedra that share corners with four equivalent YbNd12 cuboctahedra, corners with fourteen NdYb4Nd8 cuboctahedra, edges with six equivalent YbNd12 cuboctahedra, edges with twelve equivalent NdYb4Nd8 cuboctahedra, faces with four equivalent YbNd12 cuboctahedra, and faces with sixteen NdYb4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.65–3.76 Å.
DOI: 10.17188/1316413
title: Materials Data on Na3Cr by Materials Project

description: Na3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Cr atoms to form distorted NaNa8Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with twenty NaNa8Cr4 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, faces with four equivalent NaNa8Cr4 cuboctahedra, and faces with six equivalent CrNa12 cuboctahedra. All Na–Na bond lengths are 3.46 Å. All Na–Cr bond lengths are 3.51 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Cr atoms to form distorted NaNa4Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with sixteen NaNa8Cr4 cuboctahedra, edges with four equivalent CrNa12 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, and faces with six equivalent NaNa4Cr4 cuboctahedra. All Na–Cr bond lengths are 3.46 Å. Cr is bonded to twelve Na atoms to form CrNa12 cuboctahedra that share corners with four equivalent CrNa12 cuboctahedra, corners with twenty-four NaNa8Cr4 cuboctahedra, edges with eight equivalent NaNa4Cr4 cuboctahedra, edges with eight equivalent CrNa12 cuboctahedra, faces with four equivalent CrNa12 cuboctahedra, and faces with six equivalent NaNa8Cr4 cuboctahedra.