cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692550
title: Materials Data on AcCrO3 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: 10.17188/1692551
title: Materials Data on La2NCl3 by Materials Project

description: La2NCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both La–N bond lengths are 2.37 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.43 Å. N3- is bonded to four equivalent La3+ atoms to form edge-sharing NLa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1692552
title: Materials Data on Li2CrPO5 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: 10.17188/1692553
title: Materials Data on KCe(SO4)2 by Materials Project

description: KCe(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.47–2.67 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom.
DOI: 10.17188/1692554
title: Materials Data on SnI3 by Materials Project

description: SnI3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn3+ is bonded to six equivalent I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–I bond lengths are 3.01 Å. I1- is bonded in a linear geometry to two equivalent Sn3+ atoms.
DOI: 10.17188/1692555
title: Materials Data on PmPrTl2 by Materials Project

description: PmPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.39 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.39 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.
DOI: 10.17188/1692556
title: Materials Data on Li4Si2NiO7 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: 10.17188/1692557
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1692558
title: Materials Data on Tm5Re2C7 by Materials Project

description: Tm5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+3.14- atoms to form TmC6 octahedra that share corners with four equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with eight equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are four shorter (2.46 Å) and two longer (2.62 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+3.14- atoms to form distorted TmC5 square pyramids that share corners with five equivalent TmC5 square pyramids, corners with two equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with four equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are a spread of Tm–C bond distances ranging from 2.34–2.53 Å. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 tetrahedra that share corners with two equivalent TmC6 octahedra, corners with four equivalent TmC5 square pyramids, corners with four equivalent ReC4 tetrahedra, an edgeedge with one TmC6 octahedra, and edges with four equivalent TmC5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to four Tm3+ and two equivalent Re+3.50+ atoms to form CTm4Re2 octahedra that share corners with two equivalent CTm4Re2 octahedra and edges with eleven CTm5C octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. Both C–C bond lengths are 1.36 Å. In the third C+3.14- site, C+3.14- is bonded to five Tm3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Tm3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CTm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 3–29°.
DOI: 10.17188/1692559
title: Materials Data on Ba4Y2Cu5PdO14 by Materials Project

description: Ba4Y2PdCu5O14 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Y–O bond lengths. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.05 Å) Pd–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Pd4+, and one Cu2+ atom to form OBa4CuPd octahedra that share corners with five equivalent OBa4CuPd octahedra and edges with four equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with five equivalent OBa4Cu2 octahedra and edges with four equivalent OBa4CuPd octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pd4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms.
DOI: 10.17188/1692560
title: Materials Data on SrNi5N4 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: 10.17188/1692563
title: Materials Data on Li3V2(O2F)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: 10.17188/1692564
title: Materials Data on TlV4FeS8 by Materials Project

description: TlV4FeS8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent VS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.28–2.56 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent VS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.22–2.66 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent VS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–S bond lengths. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+, one Fe3+, and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V3+, two equivalent Fe3+, and one Tl1+ atom.
DOI: 10.17188/1692565
title: Materials Data on Sm2(GePt)3 by Materials Project

description: Sm2(PtGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to four equivalent Sm, one Pt, and one Ge atom to form distorted SmSm4GePt octahedra that share a cornercorner with one GeGe4Pt2 octahedra, corners with four equivalent SmSm4GePt octahedra, edges with four equivalent SmSm4GePt octahedra, and edges with four equivalent GeSmGe4Pt octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Sm bond lengths are 2.83 Å. The Sm–Pt bond length is 2.75 Å. The Sm–Ge bond length is 3.17 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted linear geometry to two equivalent Ge atoms. Both Pt–Ge bond lengths are 2.45 Å. In the second Pt site, Pt is bonded in a distorted linear geometry to one Sm and one Ge atom. The Pt–Ge bond length is 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to one Sm, one Pt, and four equivalent Ge atoms to form distorted GeSmGe4Pt octahedra that share corners with five equivalent GeSmGe4Pt octahedra, edges with four equivalent SmSm4GePt octahedra, and edges with four equivalent GeSmGe4Pt octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.83 Å. In the second Ge site, Ge is bonded to two equivalent Pt and four equivalent Ge atoms to form distorted GeGe4Pt2 octahedra that share corners with two equivalent SmSm4GePt octahedra, corners with four equivalent GeGe4Pt2 octahedra, and edges with four equivalent GeGe4Pt2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.83 Å.
DOI: 10.17188/1692566
title: Materials Data on Ac2Cl2O by Materials Project

description: Ac2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ac2OCl2 cluster. Ac is bonded in a linear geometry to one O and one Cl atom. The Ac–O bond length is 2.24 Å. The Ac–Cl bond length is 2.66 Å. O is bonded in a linear geometry to two equivalent Ac atoms. Cl is bonded in a single-bond geometry to one Ac atom.
DOI: 10.17188/1692567
title: Materials Data on KBiPb by Materials Project

description: KPbBi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent Pb and six equivalent Bi atoms. There are two shorter (4.03 Å) and four longer (4.12 Å) K–Pb bond lengths. There are four shorter (3.94 Å) and two longer (4.11 Å) K–Bi bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four equivalent Bi atoms. All K–Pb bond lengths are 4.07 Å. All K–Bi bond lengths are 3.96 Å. Pb is bonded in a 9-coordinate geometry to five K, two equivalent Pb, and two equivalent Bi atoms. There are one shorter (3.20 Å) and one longer (3.40 Å) Pb–Pb bond lengths. Both Pb–Bi bond lengths are 3.19 Å. Bi is bonded in a 12-coordinate geometry to five K, two equivalent Pb, and one Bi atom. The Bi–Bi bond length is 3.26 Å.
DOI: 10.17188/1692568
title: Materials Data on TlS3 by Materials Project

description: TlS3 is Modderite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S+0.33- atoms. All Tl–S bond lengths are 3.18 Å. S+0.33- is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four equivalent S+0.33- atoms. All S–S bond lengths are 2.53 Å.
DOI: 10.17188/1692569
title: Materials Data on Ni3SbN 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: 10.17188/1692570
title: Materials Data on Ho3Os by Materials Project

description: Ho3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Ho–Os bond distances ranging from 2.85–3.16 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Ho–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1692571
title: Materials Data on GdGePt by Materials Project

description: GdPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Gd–Pt bond distances ranging from 3.04–3.26 Å. There are a spread of Gd–Ge bond distances ranging from 3.05–3.26 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.80 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pt atoms.
DOI: 10.17188/1692572
title: Materials Data on ZrAlAu2 by Materials Project

description: ZrAu2Al is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 3.02 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Au–Al bond lengths are 2.75 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1692573
title: Materials Data on KRb(Fe2S3)2 by Materials Project

description: RbK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.71 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1692574
title: Materials Data on BMoC 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: 10.17188/1692575
title: Materials Data on TbNiO3 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: 10.17188/1692576
title: Materials Data on MnSO3 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: 10.17188/1692577
title: Materials Data on Nb4Ag2O11 by Materials Project

description: Ag2Nb4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–O bond distances ranging from 2.00–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.61–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ and one Ag1+ atom.