cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284498
title: Materials Data on LiMoO2 by Materials Project

description: LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are three shorter (2.18 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.
DOI: 10.17188/1284499
title: Materials Data on Fe5SnO8 by Materials Project

description: Fe5SnO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.91 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Fe–O bond lengths. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.80+ and one Sn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.80+ atoms.
DOI: 10.17188/1284500
title: Materials Data on Li3V4O8 (SG:166) 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: 10.17188/1284501
title: Materials Data on Ta2Mn4O9 by Materials Project

description: Mn4Ta2O9 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.90–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.21 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.46 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three TaO6 octahedra, an edgeedge with one TaO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Mn–O bond distances ranging from 2.15–2.38 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.43 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OTaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Mn2+ atoms. In the third O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form distorted corner-sharing OTaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Mn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ta5+ and three Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OTaMn3 trigonal pyramids.
DOI: 10.17188/1284503
title: Materials Data on La(WO3)11 (SG: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: 10.17188/1284504
title: Materials Data on K2CoH2(SeO5)2 by Materials Project

description: K2CoH2(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.
DOI: 10.17188/1284505
title: Materials Data on Sr2Co2O5 by Materials Project

description: Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.48–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.01 Å. In the second Co3+ site, Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co3+ atoms.
DOI: 10.17188/1284506
title: Materials Data on La2NiO4 by Materials Project

description: La2NiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.91 Å. Ni2+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four La3+ and one Ni2+ atom to form distorted OLa4Ni trigonal bipyramids that share a cornercorner with one OLa3Ni2 square pyramid, corners with six equivalent OLa4Ni trigonal bipyramids, and edges with three equivalent OLa3Ni2 square pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two equivalent Ni2+ atoms to form distorted OLa3Ni2 square pyramids that share corners with four equivalent OLa3Ni2 square pyramids, a cornercorner with one OLa4Ni trigonal bipyramid, and edges with three equivalent OLa4Ni trigonal bipyramids.
DOI: 10.17188/1284507
title: Materials Data on Na(CoO2)3 by Materials Project

description: Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.
DOI: 10.17188/1284508
title: Materials Data on K3CrF3 by Materials Project

description: K3CrF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four F atoms. There are a spread of K–F bond distances ranging from 2.69–2.97 Å. In the second K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.50–2.63 Å. In the third K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.89–3.25 Å. Cr is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.02 Å) and one longer (2.20 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four K and one Cr atom. In the second F site, F is bonded in a 5-coordinate geometry to four K and one Cr atom. In the third F site, F is bonded in a 6-coordinate geometry to five K and one Cr atom.
DOI: 10.17188/1284509
title: Materials Data on Mo2Cl4O by Materials Project

description: Mo2OCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.55 Å. In the second Mo3+ site, Mo3+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing MoCl4O trigonal bipyramids. The Mo–O bond length is 1.97 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.56 Å. O2- is bonded in a bent 120 degrees geometry to two Mo3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Mo3+ atoms.
DOI: 10.17188/1284510
title: Materials Data on MnCO3 by Materials Project

description: MnCO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom.
DOI: 10.17188/1284511
title: Materials Data on VCl2O (SG:15) 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: 10.17188/1284513
title: Materials Data on V8Ni2O15 (SG:15) 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: 10.17188/1284516
title: Materials Data on K3FeF3 by Materials Project

description: K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.
DOI: 10.17188/1284517
title: Materials Data on Na(WO3)2 by Materials Project

description: Na(WO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.82 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms.
DOI: 10.17188/1284518
title: Materials Data on Sr4Fe4O11 by Materials Project

description: Sr4Fe4O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Fe atoms. In the second O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms.
DOI: 10.17188/1284521
title: Materials Data on CrNiF6 by Materials Project

description: CrNiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Cr–F bond lengths are 1.86 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ni–F bond lengths are 2.02 Å. F1- is bonded in a bent 150 degrees geometry to one Cr4+ and one Ni2+ atom.