cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667234
title: Materials Data on H2C2S by Materials Project

description: C2H2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one C2H2S sheet oriented in the (0, 0, 1) direction. C is bonded in a single-bond geometry to one H1+ and three equivalent S2- atoms. The C–H bond length is 1.10 Å. All C–S bond lengths are 1.90 Å. H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded to six equivalent C atoms to form edge-sharing SC6 octahedra.
DOI: 10.17188/1667235
title: Materials Data on LaMn4(BiO4)3 by Materials Project

description: LaMn4(BiO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ and three Bi3+ atoms.
DOI: 10.17188/1667236
title: Materials Data on C3S7O by Materials Project

description: C3S7O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two C3S7O sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one C4+ and two S+1.43- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to two S+1.43- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the second S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.50 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted T-shaped geometry to two S+1.43- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.44 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. The S–S bond length is 2.06 Å. In the fifth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one C4+ and one S+1.43- atom. In the sixth S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a water-like geometry to two C4+ atoms. O2- is bonded in a single-bond geometry to one C4+ and two S+1.43- atoms.
DOI: 10.17188/1667237
title: Materials Data on KCo(PO3)3 by Materials Project

description: KCoP3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.82 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Co–O bond lengths are 2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1667238
title: Materials Data on Ca8Mn8O23 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: 10.17188/1667241
title: Materials Data on K2HgH4PtC6(N3O)2 by Materials Project

description: K2PtHgC6H4(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.83–2.95 Å. The K–O bond length is 2.71 Å. Pt2- is bonded in a square co-planar geometry to four C+2.67+ atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pt–C bond length. Hg2+ is bonded in a distorted square co-planar geometry to two equivalent C+2.67+ and two equivalent N3- atoms. Both Hg–C bond lengths are 2.03 Å. Both Hg–N bond lengths are 3.01 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+2.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C+2.67+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+2.67+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1667242
title: Materials Data on Hf5CoSn3 by Materials Project

description: Hf5CoSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Co and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing HfCo2Sn5 pentagonal bipyramids. Both Hf–Co bond lengths are 2.57 Å. There are a spread of Hf–Sn bond distances ranging from 3.00–3.18 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Hf–Sn bond lengths are 3.01 Å. Co is bonded to six equivalent Hf atoms to form face-sharing CoHf6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1667243
title: Materials Data on FeOF 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: 10.17188/1667244
title: Materials Data on Ca8TiMn7O24 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: 10.17188/1667246
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.31 Å. There are two shorter (3.15 Å) and four longer (3.30 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent Sb atoms. There are two shorter (3.31 Å) and four longer (3.32 Å) Mg–Mg bond lengths. There are two shorter (3.12 Å) and two longer (3.25 Å) Mg–Sb bond lengths. Sb is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1667247
title: Materials Data on LuZnRh by Materials Project

description: LuRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are two shorter (2.86 Å) and three longer (2.94 Å) Lu–Rh bond lengths. Rh is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.66 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1667248
title: Materials Data on YbCrO3 by Materials Project

description: YbCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.59 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OYb2Cr2 tetrahedra.
DOI: 10.17188/1667250
title: Materials Data on NaCrNO6 by Materials Project

description: (NaCrO6)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one NaCrO6 framework. In the NaCrO6 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.86 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO7 pentagonal bipyramids and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.53 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cr6+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one O2- atom.
DOI: 10.17188/1667251
title: Materials Data on B6Pb by Materials Project

description: (B)6Pb is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lead molecule and one B framework. In the B framework, B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.71 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1667252
title: Materials Data on CeGePd2 by Materials Project

description: CePd2Ge crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.46 Å. There are a spread of Ce–Ge bond distances ranging from 3.07–3.22 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ce and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.74 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.
DOI: 10.17188/1667253
title: Materials Data on Ce(Al4Co)2 by Materials Project

description: Al8Co2Ce crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to thirteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.14–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.31–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Co, and four equivalent Al atoms. All Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Co, and five Al atoms. There are one shorter (2.68 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Co, and six Al atoms. There are one shorter (2.70 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Co, and two Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Co, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.99 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Al atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms.
DOI: 10.17188/1667254
title: Materials Data on Li3Cr(PO4)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: 10.17188/1667258
title: Materials Data on Mn2AlO4 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: 10.17188/1667259
title: Materials Data on Cr3O4 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: 10.17188/1667260
title: Materials Data on Ba3ScN3 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: 10.17188/1667261
title: Materials Data on Zr3Sc by Materials Project

description: ScZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Zr atoms to form ScZr12 cuboctahedra that share corners with six equivalent ScZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sc4 cuboctahedra, edges with eighteen equivalent ZrZr8Sc4 cuboctahedra, faces with eight equivalent ScZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sc4 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to four equivalent Sc and eight equivalent Zr atoms to form ZrZr8Sc4 cuboctahedra that share corners with four equivalent ScZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sc4 cuboctahedra, edges with six equivalent ScZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sc4 cuboctahedra, faces with four equivalent ScZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sc4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.26 Å.
DOI: 10.17188/1667262
title: Materials Data on Cd(BrO2)2 by Materials Project

description: Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms. In the fourth Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1667264
title: Materials Data on K2ErCuCl6 by Materials Project

description: K2ErCuCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.64 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Er3+, and one Cu1+ atom.
DOI: 10.17188/1667265
title: Materials Data on MoP3 by Materials Project

description: MoP3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo6+ is bonded in a distorted body-centered cubic geometry to fourteen P2- atoms. There are eight shorter (2.63 Å) and six longer (3.03 Å) Mo–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a body-centered cubic geometry to four equivalent Mo6+ and four equivalent P2- atoms. All P–P bond lengths are 2.63 Å. In the second P2- site, P2- is bonded in a distorted body-centered cubic geometry to six equivalent Mo6+ and eight equivalent P2- atoms.
DOI: 10.17188/1667266
title: Materials Data on Y2ZnCu by Materials Project

description: Y2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Y–Cu bond lengths are 3.05 Å. All Y–Zn bond lengths are 3.05 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.