cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714042
title: Materials Data on Fe2H2Se3O10 by Materials Project

description: Fe2H2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom.
DOI: 10.17188/1714043
title: Materials Data on NaLi2VF6 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: 10.17188/1714044
title: Materials Data on K2MoP2O9 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: 10.17188/1714045
title: Materials Data on RbNO3 by Materials Project

description: RbNO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.92 Å) and six longer (3.13 Å) Rb–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1714046
title: Materials Data on NaTl2In by Materials Project

description: NaTl2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaTl2In ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.13 Å. Tl is bonded in a linear geometry to one Na and one In atom. The Tl–In bond length is 2.86 Å. In is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1714047
title: Materials Data on K(MoS)9 by Materials Project

description: K(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) K–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms.
DOI: 10.17188/1714048
title: Materials Data on TaAsRu by Materials Project

description: TaRuAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent As atoms. All Ta–Ru bond lengths are 2.63 Å. All Ta–As bond lengths are 2.63 Å. Ru is bonded to four equivalent Ta atoms to form RuTa4 tetrahedra that share corners with four equivalent AsTa4 tetrahedra, corners with twelve equivalent RuTa4 tetrahedra, and edges with six equivalent AsTa4 tetrahedra. As is bonded to four equivalent Ta atoms to form AsTa4 tetrahedra that share corners with four equivalent RuTa4 tetrahedra, corners with twelve equivalent AsTa4 tetrahedra, and edges with six equivalent RuTa4 tetrahedra.
DOI: 10.17188/1714049
title: Materials Data on Ce3Mg by Materials Project

description: MgCe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ce atoms. There are eight shorter (3.26 Å) and six longer (3.76 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ce atoms. All Ce–Ce bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1714050
title: Materials Data on HfTiNi2 by Materials Project

description: HfTiNi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiNi2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ni atoms. Both Hf–Ni bond lengths are 2.19 Å. Ti is bonded in a linear geometry to two equivalent Ni atoms. Both Ti–Ni bond lengths are 2.52 Å. Ni is bonded in a linear geometry to one Hf and one Ti atom.
DOI: 10.17188/1714051
title: Materials Data on DyTmHg2 by Materials Project

description: TmDyHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tm–Hg bond lengths are 3.21 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Dy atoms.
DOI: 10.17188/1714052
title: Materials Data on ScCu4Sn by Materials Project

description: ScCu4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Sn atoms. All Sc–Cu bond lengths are 2.94 Å. All Sc–Sn bond lengths are 3.08 Å. Cu is bonded to three equivalent Sc, six equivalent Cu, and three equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSc3Cu6Sn3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.95 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Sc and twelve equivalent Cu atoms.
DOI: 10.17188/1714054
title: Materials Data on LiBi3(ClO2)2 by Materials Project

description: LiBi3O4Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.39 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.28 Å) and two longer (3.35 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.26 Å) and two longer (3.32 Å) Bi–Cl bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.
DOI: 10.17188/1714055
title: Materials Data on Mn2CuH16(C2N11)2 by Materials Project

description: Mn2CuH16(C2N11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn+4.50+ is bonded to six N+1.91- atoms to form edge-sharing MnN6 octahedra. There are a spread of Mn–N bond distances ranging from 2.20–2.26 Å. Cu1+ is bonded in an octahedral geometry to six N+1.91- atoms. There are four shorter (2.03 Å) and two longer (2.51 Å) Cu–N bond lengths. C4+ is bonded in a trigonal non-coplanar geometry to one N+1.91- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are eight inequivalent N+1.91- sites. In the first N+1.91- site, N+1.91- is bonded to one Cu1+, one C4+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.91- site, N+1.91- is bonded in a bent 150 degrees geometry to one Cu1+ and one N+1.91- atom. The N–N bond length is 1.17 Å. In the third N+1.91- site, N+1.91- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+4.50+ and one N+1.91- atom. The N–N bond length is 1.21 Å. In the fourth N+1.91- site, N+1.91- is bonded in a linear geometry to two N+1.91- atoms. In the fifth N+1.91- site, N+1.91- is bonded in a bent 150 degrees geometry to one Mn+4.50+ and one N+1.91- atom. The N–N bond length is 1.18 Å. In the sixth N+1.91- site, N+1.91- is bonded in a linear geometry to two equivalent N+1.91- atoms. In the seventh N+1.91- site, N+1.91- is bonded in a distorted bent 120 degrees geometry to one Mn+4.50+ and one N+1.91- atom. The N–N bond length is 1.19 Å. In the eighth N+1.91- site, N+1.91- is bonded in a linear geometry to two equivalent N+1.91- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.91- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.91- atom.
DOI: 10.17188/1714056
title: Materials Data on CsRb2ScCl6 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: 10.17188/1714057
title: Materials Data on Sn21H14(Cl4O5)4 by Materials Project

description: Sn21O6Cl16(OH)14 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of twelve hydrochloric acid molecules; three Sn5H6(OCl)6 sheets oriented in the (0, 0, 1) direction; and six Sn8H4O7Cl3 sheets oriented in the (0, 0, 1) direction. In each Sn5H6(OCl)6 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–Cl bond lengths are 2.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each Sn8H4O7Cl3 sheet, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.22 Å) and one longer (2.24 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.34 Å. There are two 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 O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one H1+ atom. In the third O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1714058
title: Materials Data on BaMnFeF7 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: 10.17188/1714059
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.13 Å) and three longer (2.15 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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are three shorter (2.04 Å) and three longer (2.26 Å) Li–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn–O bond lengths are 2.01 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.03 Å) and three longer (2.07 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1714060
title: Materials Data on Fe(SO4)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: 10.17188/1714061
title: Materials Data on Zr2MnTc by Materials Project

description: Zr2TcMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcMn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Mn atom. The Zr–Tc bond length is 2.22 Å. The Zr–Mn bond length is 2.45 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Mn is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1714062
title: Materials Data on KNaMn(Si2O5)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: 10.17188/1714064
title: Materials Data on Na(Mo2O3)2 by Materials Project

description: NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.97 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.49 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of Mo–O bond distances ranging from 2.01–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Mo+2.75+ atoms.
DOI: 10.17188/1714065
title: Materials Data on Na2CoO3 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: 10.17188/1714066
title: Materials Data on Cr5Sb3O16 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: 10.17188/1714067
title: Materials Data on Hf3SiMo8 by Materials Project

description: Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are three shorter (3.00 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.26 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.09 Å) and nine longer (3.13 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 3.09–3.14 Å. The Hf–Si bond length is 3.19 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Si atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with twelve MoHf4Si2Mo6 cuboctahedra, edges with six equivalent MoHf3Si3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.64 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.14 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5SiMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Si3Mo6 cuboctahedra. There are three shorter (2.67 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Si atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf5SiMo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.09 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Si atom to form MoHf5SiMo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf4Si2Mo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.06 Å. Si is bonded in a 1-coordinate geometry to four Hf and twelve Mo atoms.
DOI: 10.17188/1714068
title: Materials Data on LiCr(CoO3)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: 10.17188/1714069
title: Materials Data on Cs2LiMoI6 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