cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738557
title: Materials Data on Sb4NF13 by Materials Project

description: Sb4NF13 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two Sb4NF13 ribbons oriented in the (0, 0, 1) direction. Sb4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.69 Å. N3- is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.86 Å) and two longer (3.04 Å) N–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Sb4+, two equivalent N3-, and eight equivalent F1- atoms. All F–F bond lengths are 2.71 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+, one N3-, and one F1- atom.
DOI: 10.17188/1738558
title: Materials Data on K2HgPdF6 by Materials Project

description: K2PdHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.16 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.17 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.30 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Pd2+, and one Hg2+ atom.
DOI: 10.17188/1738559
title: Materials Data on YErCd2 by Materials Project

description: ErYCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Er–Cd bond lengths are 3.24 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Y–Cd bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.
DOI: 10.17188/1738560
title: Materials Data on YBi3 by Materials Project

description: YBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Bi atoms to form a mixture of corner, edge, and face-sharing YBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.62 Å) Y–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Y atoms.
DOI: 10.17188/1738561
title: Materials Data on SrMnO3 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: 10.17188/1738562
title: Materials Data on MnBiO3 by Materials Project

description: BiMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1738563
title: Materials Data on Li4V3P8O29 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: 10.17188/1738564
title: Materials Data on K3Na(WO4)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: 10.17188/1738565
title: Materials Data on BaNiP2O7 by Materials Project

description: BaNiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.
DOI: 10.17188/1738566
title: Materials Data on Sb2H3C3SCl6O5F3 by Materials Project

description: CH2CSb2HSO5Cl6CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules, two methane molecules, and two CSb2HSO5Cl6 clusters. In each CSb2HSO5Cl6 cluster, C4+ is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom. The C–H bond length is 1.09 Å. The C–O bond length is 1.40 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.25 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one C4+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1738567
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrCaI4 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share edges with two equivalent SrI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent SrI6 octahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1738568
title: Materials Data on CeZnCo2 by Materials Project

description: CeCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Co, and six Zn atoms. All Ce–Co bond lengths are 3.26 Å. All Ce–Zn bond lengths are 2.99 Å. Co is bonded to five Ce, four equivalent Co, and three Zn atoms to form distorted CoCe5Zn3Co4 cuboctahedra that share corners with two equivalent ZnCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Zn3Co4 cuboctahedra, edges with eight equivalent CoCe5Zn3Co4 cuboctahedra, faces with three equivalent ZnCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.61 Å) Co–Co bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Co atoms to form distorted ZnCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Zn3Co4 cuboctahedra, edges with six equivalent ZnCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Zn3Co4 cuboctahedra.
DOI: 10.17188/1738569
title: Materials Data on Li2CrPCO7 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: 10.17188/1738570
title: Materials Data on LiNiPO4 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: 10.17188/1738571
title: Materials Data on Rb2TiFe2(MoO4)6 by Materials Project

description: Rb2TiFe2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom.
DOI: 10.17188/1738572
title: Materials Data on Nd6TlFe13 by Materials Project

description: Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1738574
title: Materials Data on Sr4FeRh2O9 by Materials Project

description: Sr4FeRh2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two RhO6 octahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.10 Å. There are three inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.11 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.03 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Fe3+, and one Rh+3.50+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Rh+3.50+ atom to form distorted OSr4FeRh octahedra that share corners with eight OSr4FeRh octahedra, an edgeedge with one OSr4Rh2 octahedra, and faces with five OSr4FeRh octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.50+ atoms to form distorted OSr4Rh2 octahedra that share corners with eight OSr4FeRh octahedra, edges with two equivalent OSr4Rh2 octahedra, and faces with two equivalent OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 27–58°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Fe3+, and one Rh+3.50+ atom.
DOI: 10.17188/1738575
title: Materials Data on CsGdCdTe3 by Materials Project

description: CsGdCdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.13 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent CdTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.16 Å) and four longer (3.18 Å) Gd–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.80 Å) and two longer (2.94 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Gd3+, and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1738576
title: Materials Data on Yb2Te3 by Materials Project

description: (YbTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two ytterbium telluride molecules.