cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754424
title: Materials Data on Sr2EuTa(CuO4)2 by Materials Project

description: Sr2EuTa(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.52 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ta–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.21 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1754425
title: Materials Data on SrCoF5 by Materials Project

description: SrCoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–3.09 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Co–F bond distances ranging from 1.87–2.05 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Co–F bond distances ranging from 1.89–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Co3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Co3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Co3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom.
DOI: 10.17188/1754426
title: Materials Data on YbSe2 by Materials Project

description: YbSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Yb–Se bond distances ranging from 2.91–3.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.82 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing SeYb5 trigonal bipyramids.
DOI: 10.17188/1754427
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: 10.17188/1754428
title: Materials Data on K2I2ClO6 by Materials Project

description: K2O6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are one shorter (3.24 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. There are one shorter (3.25 Å) and one longer (3.30 Å) K–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O and one Cl atom. The I–Cl bond length is 3.12 Å. In the second I site, I is bonded in a 3-coordinate geometry to four O and one Cl atom. The I–Cl bond length is 3.10 Å. Cl is bonded to four K and two I atoms to form distorted corner-sharing ClK4I2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.
DOI: 10.17188/1754429
title: Materials Data on Tb7MnI12 by Materials Project

description: Tb7MnI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Mn and five I atoms to form a mixture of distorted edge and corner-sharing TbMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Tb–Mn bond length is 2.64 Å. There are a spread of Tb–I bond distances ranging from 3.09–3.53 Å. In the second Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.05 Å. Mn is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1754430
title: Materials Data on La6Mg23Si by Materials Project

description: Mg23La6Si crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent SiLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.19 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent La atoms. There are three shorter (3.21 Å) and three longer (3.43 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. All Mg–La bond lengths are 3.56 Å. La is bonded in a distorted single-bond geometry to twelve Mg and one Si atom. The La–Si bond length is 3.04 Å. Si is bonded to six equivalent La atoms to form SiLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.
DOI: 10.17188/1754431
title: Materials Data on CsLa(TaBr3)6 by Materials Project

description: CsLa(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.24 Å) Cs–Br bond lengths. La is bonded in an octahedral geometry to six equivalent Br atoms. All La–Br bond lengths are 3.00 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one La, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1754432
title: Materials Data on Li4Nb3V3Cr2O16 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: 10.17188/1754434
title: Materials Data on Mg2HgAu by Materials Project

description: Mg2AuHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Mg–Au bond lengths are 2.94 Å. All Mg–Hg bond lengths are 2.94 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1754436
title: Materials Data on K7Na(TeO8)4 by Materials Project

description: K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K7Na(TeO8)4 sheets oriented in the (0, 1, 0) direction. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (3.10 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.67 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 2.72 Å. In the fourth K site, K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.80 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.28 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1754439
title: Materials Data on V2Cd3O8 by Materials Project

description: Cd3V2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with six VO4 tetrahedra, and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are a spread of Cd–O bond distances ranging from 2.22–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to one V5+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing OVCd3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded to one V5+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing OVCd3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cd2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cd2+ atom.
DOI: 10.17188/1754440
title: Materials Data on Nb9AsO25 by Materials Project

description: Nb9AsO25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.83–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.81–2.35 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All As–O bond lengths are 1.72 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1754441
title: Materials Data on NdFe4(CuO4)3 by Materials Project

description: NdFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Nd–O bond lengths are 2.63 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.03 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.5517/ccdc.csd.cc26m466
title: CCDC 2044177: Experimental Crystal Structure Determination

description: Related Article: Shenyu Liu, Jorge Ivan Amaro-Estrada, Marc Baltrun, Iskander Douair, Roland Schoch, Laurent Maron, Stephan Hohloch|2021|Organometallics|40|107|doi:10.1021/acs.organomet.0c00352
DOI: 10.17188/1754443
title: Materials Data on LiV2O2F3 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: 10.17188/1754444
title: Materials Data on MgIn5 by Materials Project

description: MgIn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten In atoms. There are a spread of Mg–In bond distances ranging from 3.21–3.45 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and seven In atoms. There are a spread of In–In bond distances ranging from 3.18–3.30 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and five In atoms. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded in a 12-coordinate geometry to one Mg and eleven In atoms. There are a spread of In–In bond distances ranging from 3.18–3.52 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and three equivalent In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three equivalent Mg and four In atoms.
DOI: 10.17188/1754445
title: Materials Data on K3TbF6 by Materials Project

description: K3TbF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent TbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of K–F bond distances ranging from 2.62–2.68 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.38 Å. Tb3+ is bonded to six F1- atoms to form TbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are two shorter (2.20 Å) and four longer (2.21 Å) Tb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Tb3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tb3+ atom to form distorted corner-sharing FK3Tb tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tb3+ atom.
DOI: 10.17188/1754446
title: Materials Data on Na2Mo2Se2O11 by Materials Project

description: Na2Mo2Se2O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.05 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with four equivalent MoO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Na–O bond distances ranging from 2.46–2.52 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Mo6+ atom.
DOI: 10.17188/1754447
title: Materials Data on TiMn2V3(PO4)6 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: 10.17188/1754448
title: Materials Data on BaYMn2O5 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