cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730859
title: Materials Data on TaCr4Si by Materials Project

description: TaCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. All Ta–Ta bond lengths are 2.99 Å. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve equivalent CrTa3Cr6Si3 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with eighteen CrCr6Si6 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with eighteen CrCr6Si6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Ta and twelve Cr atoms.
DOI: 10.17188/1730860
title: Materials Data on Bi3(AsO5)2 by Materials Project

description: Bi3(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.84 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom.
DOI: 10.17188/1730861
title: Materials Data on CaCeZn2 by Materials Project

description: CaCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.16 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1730862
title: Materials Data on Al4Ni3Pt by Materials Project

description: PtNi3Al4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ni atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1730863
title: Materials Data on Ca2CdRh by Materials Project

description: Ca2RhCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2RhCd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Rh and one Cd atom. The Ca–Rh bond length is 2.38 Å. The Ca–Cd bond length is 3.37 Å. Rh is bonded in a linear geometry to two equivalent Ca atoms. Cd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1730864
title: Materials Data on BaP3HNO9 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: 10.17188/1730865
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1730866
title: Materials Data on LiMoO2 by Materials Project

description: LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (1.99 Å) and four longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mo–O bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1730867
title: Materials Data on Mg4SiGe by Materials Project

description: Mg4GeSi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to one Ge and three equivalent Si atoms to form a mixture of edge and corner-sharing MgSi3Ge tetrahedra. The Mg–Ge bond length is 2.77 Å. All Mg–Si bond lengths are 2.77 Å. In the second Mg site, Mg is bonded to three equivalent Ge and one Si atom to form a mixture of edge and corner-sharing MgSiGe3 tetrahedra. All Mg–Ge bond lengths are 2.77 Å. The Mg–Si bond length is 2.76 Å. Ge is bonded in a body-centered cubic geometry to eight Mg atoms. Si is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1730868
title: Materials Data on NaCuN 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: 10.17188/1730869
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1730870
title: Materials Data on LiMn2(CO4)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: 10.17188/1730871
title: Materials Data on La2ZnCd by Materials Project

description: La2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2CdZn ribbons oriented in the (0, 1, 0) direction. La is bonded in a linear geometry to one Cd and one Zn atom. The La–Cd bond length is 3.19 Å. The La–Zn bond length is 2.96 Å. Cd is bonded in a linear geometry to two equivalent La atoms. Zn is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1730872
title: Materials Data on Cs2La10Os2I17 by Materials Project

description: Cs2La10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.
DOI: 10.17188/1730873
title: Materials Data on CaLuMn2O6 by Materials Project

description: CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.51 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Lu3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Mn+3.50+ atoms to form distorted OLu2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OLu2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OLu2Mn2 trigonal pyramids.
DOI: 10.17188/1730874
title: Materials Data on Sr3PbS4 by Materials Project

description: Sr3PbS4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with eight SrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sr–S bond distances ranging from 3.02–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with two equivalent SrS6 octahedra, corners with four equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.02 Å) and two longer (3.03 Å) Sr–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four equivalent SrS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.04 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four Sr2+ and two equivalent Pb2+ atoms to form SSr4Pb2 octahedra that share corners with six equivalent SSr4Pb2 octahedra and edges with twelve SSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SSr4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730875
title: Materials Data on Hg2GeO2 by Materials Project

description: Hg2GeO2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen Hg2GeO2 clusters. Hg1+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.93 Å. Ge2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ge–O bond lengths are 1.66 Å. O2- is bonded in a distorted single-bond geometry to one Hg1+ and one Ge2+ atom.
DOI: 10.17188/1730876
title: Materials Data on Gd(FeP3)4 by Materials Project

description: GdFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent P1- atoms to form GdP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Gd–P bond lengths are 2.99 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent GdP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Gd3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) P–P bond lengths.
DOI: 10.17188/1730877
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: 10.17188/1730878
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1730879
title: Materials Data on CaH24C6(BrO3)2 by Materials Project

description: CaH24(CO)6(Br)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and one CaH24(CO)6 cluster. In the CaH24(CO)6 cluster, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CH3O tetrahedra. All Ca–O bond lengths are 2.37 Å. C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a 3-coordinate geometry to one Ca2+, one C2-, and one H1+ atom.
DOI: 10.17188/1730880
title: Materials Data on K3Os by Materials Project

description: K3Os is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Os atoms to form a mixture of distorted edge, corner, and face-sharing KK4Os4 tetrahedra. All K–K bond lengths are 3.59 Å. All K–Os bond lengths are 3.59 Å. In the second K site, K is bonded in a 10-coordinate geometry to eight equivalent K and two equivalent Os atoms. Both K–Os bond lengths are 4.00 Å. Os is bonded in a distorted body-centered cubic geometry to ten K atoms.
DOI: 10.17188/1730881
title: Materials Data on DyNi4Sn by Materials Project

description: DyNi4Sn crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.74 Å) and twelve longer (3.25 Å) Dy–Ni bond lengths. In the second Dy site, Dy is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.14 Å) and six longer (3.20 Å) Dy–Ni bond lengths. All Dy–Sn bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Dy, six Ni, and two equivalent Sn atoms. There are four shorter (2.44 Å) and two longer (2.74 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Dy, six Ni, and two equivalent Sn atoms to form distorted NiDy4Ni6Sn2 cuboctahedra that share corners with four equivalent SnDy4Ni8 cuboctahedra, corners with fourteen equivalent NiDy4Ni6Sn2 cuboctahedra, edges with five equivalent NiDy4Ni6Sn2 cuboctahedra, faces with six equivalent SnDy4Ni8 cuboctahedra, and faces with seven equivalent NiDy4Ni6Sn2 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Sn bond lengths are 2.78 Å. Sn is bonded to four equivalent Dy and eight Ni atoms to form SnDy4Ni8 cuboctahedra that share corners with eight equivalent NiDy4Ni6Sn2 cuboctahedra, corners with eight equivalent SnDy4Ni8 cuboctahedra, faces with six equivalent SnDy4Ni8 cuboctahedra, and faces with twelve equivalent NiDy4Ni6Sn2 cuboctahedra.
DOI: 10.17188/1730882
title: Materials Data on LiCr2(PO4)3 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: 10.17188/1730883
title: Materials Data on Li(HoSe2)3 by Materials Project

description: HoLi(HoSe2)2(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four selenium molecules; and one Li(HoSe2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoSe2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.67- atoms. All Li–Se bond lengths are 2.57 Å. Ho3+ is bonded in a linear geometry to two equivalent Se+1.67- atoms. Both Ho–Se bond lengths are 2.65 Å. Se+1.67- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ho3+ atom.
DOI: 10.17188/1730885
title: Materials Data on TeC12(ClF5)2 by Materials Project

description: Te(CCl)2(CF)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty fluoromethane molecules and four schembl4020522 molecules.
DOI: 10.17188/1730886
title: Materials Data on Sc3Os by Materials Project

description: Sc3Os crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Os atoms. There are two shorter (2.89 Å) and two longer (3.14 Å) Sc–Os bond lengths. Os is bonded to twelve equivalent Sc atoms to form a mixture of corner and face-sharing OsSc12 cuboctahedra.
DOI: 10.17188/1730887
title: Materials Data on LiFePO4 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: 10.17188/1730888
title: Materials Data on Zr2CrN3 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