cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750479
title: Materials Data on Tb2Al17 by Materials Project

description: Tb2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.28–3.63 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Tb–Al bond distances ranging from 3.12–3.53 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.11 Å. In the second Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.78 Å. In the third Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Tb and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are two shorter (2.75 Å) and two longer (2.83 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra.
DOI: 10.17188/1750480
title: Materials Data on Li2MnOF3 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: 10.17188/1750481
title: Materials Data on PaInO4 by Materials Project

description: PaInO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.33 Å. O2- is bonded to two equivalent Pa5+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing OPa2In2 tetrahedra.
DOI: 10.17188/1750482
title: Materials Data on Y6Fe16O 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: 10.17188/1750483
title: Materials Data on Li(HoS2)3 by Materials Project

description: HoLi(HoS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Li(HoS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Ho3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Ho–S bond lengths are 2.51 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+ and one Ho3+ atom.
DOI: 10.17188/1750484
title: Materials Data on AgGeBiTe3 by Materials Project

description: AgGeBiTe3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent GeTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–Te bond distances ranging from 3.04–3.12 Å. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent GeTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ge–Te bond distances ranging from 3.00–3.08 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent GeTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.07–3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Ge2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg2Ge2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.
DOI: 10.17188/1750485
title: Materials Data on Al2CoN3 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: 10.17188/1750486
title: Materials Data on Ti2FeRu by Materials Project

description: Ti2RuFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Fe atoms. All Ti–Ru bond lengths are 2.62 Å. All Ti–Fe bond lengths are 2.62 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1750487
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1750488
title: Materials Data on Eu2O3 by Materials Project

description: Eu2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Eu–O bond lengths are 2.36 Å. In the second Eu3+ site, Eu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Eu–O bond distances ranging from 2.32–2.39 Å. O2- is bonded to four Eu3+ atoms to form a mixture of distorted edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1750489
title: Materials Data on Ba5Li2(TeO5)3 by Materials Project

description: Li2Ba5(TeO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.03 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (2.01 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five equivalent LiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Te–O bond distances ranging from 1.91–2.35 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.92 Å) and two longer (2.13 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom.
DOI: 10.17188/1750490
title: Materials Data on Sm3Ga2Sn3 by Materials Project

description: Sm3Ga2Sn3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ga and five Sn atoms. There are two shorter (3.00 Å) and two longer (3.33 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.11–3.44 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ga and six Sn atoms. There are two shorter (3.26 Å) and two longer (3.35 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.18–3.45 Å. Ga is bonded in a 1-coordinate geometry to six Sm, one Ga, and three Sn atoms. The Ga–Ga bond length is 3.09 Å. There are two shorter (2.93 Å) and one longer (3.14 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Ga, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sm, two equivalent Ga, and two equivalent Sn atoms.
DOI: 10.17188/1750491
title: Materials Data on Li2MnF5 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: 10.17188/1750492
title: Materials Data on LiCoPO4 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: 10.17188/1750494
title: Materials Data on BiWO4 by Materials Project

description: WBiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. W5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.90 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.53 Å) Bi–O bond lengths. O2- is bonded in a distorted trigonal planar geometry to one W5+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1750495
title: Materials Data on Sr8Mn6Cu4Se4O15 by Materials Project

description: Sr8Mn6Cu4Se4O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are two shorter (3.24 Å) and two longer (3.28 Å) Sr–Se bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.13 Å. There are two inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four Cu+1.25+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+2.83+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+2.83+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–59°.
DOI: 10.17188/1750496
title: Materials Data on PrAlCo4 by Materials Project

description: PrCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.00 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. All Pr–Al bond lengths are 3.00 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, six equivalent Co, and three equivalent Al atoms to form distorted CoPr3Al3Co6 cuboctahedra that share corners with twelve equivalent CoPr4Al2Co6 cuboctahedra, edges with six equivalent CoPr3Al3Co6 cuboctahedra, and faces with twenty CoPr3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Al bond lengths are 3.00 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Al atoms to form distorted CoPr4Al2Co6 cuboctahedra that share corners with twenty CoPr3Al3Co6 cuboctahedra, edges with ten equivalent CoPr4Al2Co6 cuboctahedra, and faces with sixteen CoPr3Al3Co6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Co atoms.
DOI: 10.17188/1750497
title: Materials Data on Cs2NdCuI6 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: 10.17188/1750498
title: Materials Data on C5N4O3 by Materials Project

description: CNC4(NO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four C4(NO)3 clusters. In each C4(NO)3 cluster, there are four inequivalent C+3.60+ sites. In the first C+3.60+ site, C+3.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.40 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C+3.60+ site, C+3.60+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. In the third C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the fourth C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+3.60+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom.
DOI: 10.17188/1750499
title: Materials Data on CuPb2(SCl)2 by Materials Project

description: CuPb2(SCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.73 Å. All Cu–Cl bond lengths are 2.25 Å. Pb2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Cl1- atoms. There are one shorter (2.72 Å) and four longer (3.18 Å) Pb–S bond lengths. All Pb–Cl bond lengths are 3.47 Å. S2- is bonded to one Cu2+ and five equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SCuPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Cl1- is bonded in a linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1750500
title: Materials Data on Tm3(Al3Os)4 by Materials Project

description: Tm3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Tm–Os bond lengths are 3.36 Å. There are a spread of Tm–Al bond distances ranging from 2.96–3.21 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Tm and two equivalent Os atoms.
DOI: 10.17188/1750501
title: Materials Data on K3Dy by Materials Project

description: K3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Dy atoms to form distorted KK8Dy4 cuboctahedra that share corners with four equivalent DyK12 cuboctahedra, corners with fourteen equivalent KK8Dy4 cuboctahedra, edges with six equivalent DyK12 cuboctahedra, edges with twelve equivalent KK8Dy4 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with sixteen equivalent KK8Dy4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.19–4.42 Å. There are two shorter (4.29 Å) and two longer (4.30 Å) K–Dy bond lengths. Dy is bonded to twelve equivalent K atoms to form DyK12 cuboctahedra that share corners with six equivalent DyK12 cuboctahedra, corners with twelve equivalent KK8Dy4 cuboctahedra, edges with eighteen equivalent KK8Dy4 cuboctahedra, faces with eight equivalent DyK12 cuboctahedra, and faces with twelve equivalent KK8Dy4 cuboctahedra.
DOI: 10.17188/1750502
title: Materials Data on Li5V3Cr2O10 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: 10.17188/1750503
title: Materials Data on Na2VSiCO7 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