cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694873
title: Materials Data on LiBeAsO5 by Materials Project

description: LiBeAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Be and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Be, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.
DOI: 10.17188/1694874
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1694876
title: Materials Data on SbRhSe by Materials Project

description: RhSbSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form RhSb3Se3 octahedra that share corners with twelve equivalent RhSb3Se3 octahedra, corners with three equivalent SbRh3Se tetrahedra, and corners with three equivalent SeSbRh3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Rh–Sb bond lengths are 2.63 Å. All Rh–Se bond lengths are 2.57 Å. Sb1- is bonded to three equivalent Rh3+ and one Se2- atom to form SbRh3Se tetrahedra that share corners with three equivalent RhSb3Se3 octahedra, corners with six equivalent SbRh3Se tetrahedra, and corners with nine equivalent SeSbRh3 tetrahedra. The corner-sharing octahedral tilt angles are 80°. The Sb–Se bond length is 2.65 Å. Se2- is bonded to three equivalent Rh3+ and one Sb1- atom to form SeSbRh3 tetrahedra that share corners with three equivalent RhSb3Se3 octahedra, corners with six equivalent SeSbRh3 tetrahedra, and corners with nine equivalent SbRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1694877
title: Materials Data on Se3(NO6)2 by Materials Project

description: (NO)2Se3O10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se3O10 clusters. In each Se3O10 cluster, there are two inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.79 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom.
DOI: 10.17188/1694879
title: Materials Data on Ca2Ni10H by Materials Project

description: Ca2Ni10H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to ten Ni and two equivalent H atoms. There are two shorter (2.76 Å) and eight longer (3.21 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.41 Å) and two longer (2.43 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.63 Å. In the second Ni site, Ni is bonded in a single-bond geometry to two equivalent Ca, six Ni, and one H atom. There are two shorter (2.42 Å) and four longer (2.51 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.74 Å. In the third Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, edges with six NiCa4Ni8 cuboctahedra, faces with six NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.41 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ca, six Ni, and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 2.11 Å. In the sixth Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, edges with six NiCa4Ni8 cuboctahedra, faces with six NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Ni–Ni bond lengths are 2.47 Å. H is bonded to two equivalent Ca and four Ni atoms to form distorted HCa2Ni4 octahedra that share corners with eight NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, and faces with eight NiCa4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 9°.
DOI: 10.17188/1694880
title: Materials Data on Sr(YbS2)2 by Materials Project

description: Sr(YbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.20 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–3.01 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with four equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted edge-sharing SSr2Yb3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.14 Å. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Yb3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Yb3+, and one S2- atom.
DOI: 10.17188/1694881
title: Materials Data on ZrAlFe2 by Materials Project

description: Fe2AlZr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Fe2AlZr ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Fe atoms. Both Zr–Fe bond lengths are 2.16 Å. Fe is bonded in a linear geometry to one Zr and one Al atom. The Fe–Al bond length is 2.40 Å. Al is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1694882
title: Materials Data on ZnPNO4 by Materials Project

description: (ZnPO4)2N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1694883
title: Materials Data on Sr3MoO6 by Materials Project

description: Sr3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.36 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to five Sr2+ and one Mo6+ atom.
DOI: 10.17188/1694884
title: Materials Data on VIn(SeO4)2 by Materials Project

description: VIn(SeO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.80 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1694886
title: Materials Data on Ba7Ca2Mn3Cr2O20 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: 10.17188/1694887
title: Materials Data on K2Zn5As4 by Materials Project

description: K2Zn5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (3.40 Å) and two longer (3.48 Å) K–As bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.51–2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.70 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent K1+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent K1+ and five Zn2+ atoms.
DOI: 10.17188/1694888
title: Materials Data on Ti9Fe11O30 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: 10.17188/1694889
title: Materials Data on Nb2FeS4 by Materials Project

description: FeNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two FeNb2S4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent FeS5 trigonal bipyramids, edges with seven NbS6 octahedra, and edges with three equivalent FeS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.48–2.71 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent NbS6 octahedra, a cornercorner with one FeS5 trigonal bipyramid, edges with seven NbS6 octahedra, and edges with two equivalent FeS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.36–2.87 Å. Fe3+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with three NbS6 octahedra, edges with five NbS6 octahedra, and edges with two equivalent FeS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Fe–S bond distances ranging from 2.28–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+2.50+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded to five Nb+2.50+ and one Fe3+ atom to form distorted edge-sharing SNb5Fe octahedra.
DOI: 10.17188/1694890
title: Materials Data on Zr5Sc5Ga6 by Materials Project

description: Sc5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.86–2.89 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.20 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.78–3.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.19 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.21 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc and five Zr atoms.
DOI: 10.17188/1694891
title: Materials Data on Li3Mn(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: 10.17188/1694892
title: Materials Data on MoS6 by Materials Project

description: MoS6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two MoS4 clusters. In each MoS4 cluster, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Mo–S bond lengths are 2.33 Å. S1- is bonded in a distorted single-bond geometry to one Mo6+ and one S1- atom. The S–S bond length is 2.09 Å.
DOI: 10.17188/1694893
title: Materials Data on Eu2FeP3Pt7 by Materials Project

description: Eu2FePt7P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.10–3.46 Å. Fe3+ is bonded to twelve Pt2- atoms to form FePt12 cuboctahedra that share corners with four equivalent FePt12 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with four equivalent PtFe4Pt8 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.89 Å) Fe–Pt bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu2+, two equivalent Fe3+, six Pt2-, and two equivalent P+2.33+ atoms. There are two shorter (2.79 Å) and four longer (2.89 Å) Pt–Pt bond lengths. Both Pt–P bond lengths are 2.44 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu2+, two equivalent Fe3+, six Pt2-, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Eu2+ and three P+2.33+ atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to four equivalent Fe3+ and eight Pt2- atoms to form PtFe4Pt8 cuboctahedra that share corners with four equivalent PtFe4Pt8 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with four equivalent PtFe4Pt8 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1694894
title: Materials Data on Co7(SbO6)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: 10.17188/1694896
title: Materials Data on HfTaRu2 by Materials Project

description: HfTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.78 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.78 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ta atoms.
DOI: 10.17188/1694898
title: Materials Data on Li4Co5NiO12 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: 10.17188/1694899
title: Materials Data on ReO3 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