cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728774
title: Materials Data on SrCo2(AsO4)2 by Materials Project

description: SrCo2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.08–2.27 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, two Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one As5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom.
DOI: 10.17188/1728775
title: Materials Data on RbMg6Cu by Materials Project

description: RbMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Cu atoms. There are a spread of Rb–Mg bond distances ranging from 3.44–4.18 Å. Both Rb–Cu bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Rb, two equivalent Mg, and one Cu atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Cu bond length is 2.74 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Rb, four equivalent Mg, and two equivalent Cu atoms. All Mg–Mg bond lengths are 3.24 Å. Both Mg–Cu bond lengths are 3.41 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Rb, two equivalent Mg, and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.78 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and four equivalent Mg atoms. Cu is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1728776
title: Materials Data on Sc3Sb2 by Materials Project

description: Sc(ScSb)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one scandium molecule and two ScSb clusters. In each ScSb cluster, Sc2+ is bonded in a single-bond geometry to one Sb3- atom. The Sc–Sb bond length is 2.50 Å. Sb3- is bonded in a single-bond geometry to one Sc2+ atom.
DOI: 10.17188/1728777
title: Materials Data on Rb2HgBiF6 by Materials Project

description: Rb2HgBiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent BiF6 octahedra. All Rb–F bond lengths are 3.43 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.58 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.26 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Bi3+ atom.
DOI: 10.17188/1728779
title: Materials Data on Co2Hg2H2S2O11 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: 10.17188/1728780
title: Materials Data on K2Te(WO)3 by Materials Project

description: K2Te(WO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three equivalent Te2- atoms. There are two shorter (3.45 Å) and one longer (3.64 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one Te2- and five O2- atoms. The K–Te bond length is 3.29 Å. There are a spread of K–O bond distances ranging from 2.65–3.06 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.95 Å. In the second W2+ site, W2+ is bonded in a distorted L-shaped geometry to two equivalent Te2- and two O2- atoms. There are one shorter (3.07 Å) and one longer (3.12 Å) W–Te bond lengths. There are one shorter (2.01 Å) and one longer (2.13 Å) W–O bond lengths. Te2- is bonded in a 10-coordinate geometry to four K1+, four equivalent W2+, and two equivalent O2- atoms. There are one shorter (3.46 Å) and one longer (3.83 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent W2+, and two equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two W2+ atoms.
DOI: 10.17188/1728781
title: Materials Data on SrLaMnO4 by Materials Project

description: LaSrMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.81 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one Mn3+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSr2La2Mn2 octahedra, edges with eight OSr2La3Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Mn3+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2Mn2 octahedra, edges with eight OSr2La3Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–55°.
DOI: 10.17188/1728782
title: Materials Data on AlZnCu3Se4 by Materials Project

description: Cu3ZnAlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.46 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Zn2+, and one Al3+ atom.
DOI: 10.17188/1728783
title: Materials Data on Dy4MgRu by Materials Project

description: MgDy4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of corner and face-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Dy bond distances ranging from 3.33–3.57 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ru atoms. All Dy–Dy bond lengths are 3.52 Å. All Dy–Ru bond lengths are 2.83 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.65 Å. Both Dy–Ru bond lengths are 2.78 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.64 Å. Both Dy–Ru bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1728784
title: Materials Data on Cs2PrCuBr6 by Materials Project

description: Cs2PrCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent PrBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.99 Å. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Br bond lengths are 2.92 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent PrBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Pr3+, and one Cu1+ atom.
DOI: 10.17188/1728785
title: Materials Data on Yb4(Al8Pt3)3 by Materials Project

description: Yb4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.33–3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.07–3.31 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.31–3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.31 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.61 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.62 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlYbPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the ninth Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms.
DOI: 10.17188/1728786
title: Materials Data on Tb3Ge13Os4 by Materials Project

description: Tb3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Tb–Os bond lengths are 3.22 Å. There are eight shorter (3.20 Å) and four longer (3.25 Å) Tb–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tb, two equivalent Os, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.03 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1728787
title: Materials Data on BaAl by Materials Project

description: BaAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Ba–Al bond distances ranging from 3.55–3.77 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Al atoms. Both Al–Al bond lengths are 2.63 Å.
DOI: 10.17188/1728788
title: Materials Data on Ba6Gd2Fe4O15 by Materials Project

description: Ba6Gd2Fe4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. All Fe–O bond lengths are 1.88 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent GdO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Fe–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Fe3+ atom.
DOI: 10.17188/1728789
title: Materials Data on Dy2Au by Materials Project

description: AuDy2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing DyAu4 tetrahedra. There are a spread of Dy–Au bond distances ranging from 2.90–3.05 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of Dy–Au bond distances ranging from 2.96–3.62 Å. Au is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1728790
title: Materials Data on Li6Fe3Sb(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1728792
title: Materials Data on PrSi2Ni9 by Materials Project

description: PrNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Pr, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.62 Å. All Ni–Si bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to two equivalent Pr, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiPr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1728793
title: Materials Data on Ta3V7Si6 by Materials Project

description: Ta3V7Si6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta3+ is bonded to five Si4- atoms to form TaSi5 trigonal bipyramids that share corners with eight equivalent TaSi5 trigonal bipyramids and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. There are two inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 8-coordinate geometry to two equivalent V+2.14+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) V–V bond lengths. There are three shorter (2.53 Å) and three longer (2.56 Å) V–Si bond lengths. In the second V+2.14+ site, V+2.14+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent VSi5 trigonal bipyramids and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ta3+ and seven V+2.14+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ta3+ and six V+2.14+ atoms.
DOI: 10.17188/1728794
title: Materials Data on LuNiP by Materials Project

description: LuNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing LuNi6P6 cuboctahedra. All Lu–Ni bond lengths are 2.96 Å. All Lu–P bond lengths are 2.87 Å. In the second Lu site, Lu is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing LuNi6P6 cuboctahedra. All Lu–Ni bond lengths are 2.86 Å. All Lu–P bond lengths are 2.95 Å. Ni is bonded in a 3-coordinate geometry to six Lu and three equivalent P atoms. All Ni–P bond lengths are 2.22 Å. P is bonded in a 3-coordinate geometry to six Lu and three equivalent Ni atoms.
DOI: 10.17188/1728795
title: Materials Data on LiFeSiO4 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: 10.17188/1728796
title: Materials Data on ZnSbAsO5 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: 10.17188/1728797
title: Materials Data on VIn3S4 by Materials Project

description: VIn3S4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two VIn3S4 frameworks. V3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All V–S bond lengths are 2.17 Å. In+1.67+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All In–S bond lengths are 3.05 Å. S2- is bonded to one V3+ and three equivalent In+1.67+ atoms to form a mixture of distorted edge and corner-sharing SVIn3 trigonal pyramids.