cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281979
title: Materials Data on KCa4Si8H16O29 by Materials Project

description: KCa4Si8H16O29 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 3.10 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with four equivalent SiO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are five shorter (2.43 Å) and two longer (2.49 Å) Ca–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted water-like geometry to one K, one Ca, and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Si, and one H atom. In the fifth O site, O is bonded in a square co-planar geometry to four equivalent Ca atoms.
DOI: 10.17188/1281980
title: Materials Data on PmDyRu2 by Materials Project

description: DyPmRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.99 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pm–Ru bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.
DOI: 10.17188/1281981
title: Materials Data on NiH48C16S8(NO7)2 by Materials Project

description: Ni(SO)6(CH3)16(NO3)2(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen methane molecules, two nitric acid molecules, two sulfur monoxide molecules, and one Ni(SO)6 cluster. In the Ni(SO)6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. In the second S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.54 Å. In the third S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom.
DOI: 10.17188/1281982
title: Materials Data on Y2TeO2 by Materials Project

description: Y2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Y–Te bond lengths are 3.46 Å. All Y–O bond lengths are 2.26 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Y3+ atoms. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1281983
title: Materials Data on Sm2AlCd by Materials Project

description: Sm2CdAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Al atoms. All Sm–Cd bond lengths are 3.26 Å. All Sm–Al bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1281984
title: Materials Data on Li6FeS4 by Materials Project

description: Li6FeS4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.52 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids.
DOI: 10.17188/1281985
title: Materials Data on SmYAl2 by Materials Project

description: SmYAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sm–Al bond lengths are 3.16 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Y–Al bond lengths are 3.16 Å. Al is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Y atoms.
DOI: 10.17188/1281986
title: Materials Data on PrMgZn2 by Materials Project

description: MgPrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 3.04 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.04 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pr atoms.
DOI: 10.17188/1281987
title: Materials Data on Na2IrO3 by Materials Project

description: Na2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1281988
title: Materials Data on LaOsN3 by Materials Project

description: LaOsN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent OsN6 octahedra. All La–N bond lengths are 2.79 Å. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with six equivalent OsN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–N bond lengths are 1.98 Å. N3- is bonded to four equivalent La3+ and two equivalent Os6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1281989
title: Materials Data on FeN by Materials Project

description: FeN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent N3- atoms to form corner-sharing FeN4 tetrahedra. All Fe–N bond lengths are 1.83 Å. N3- is bonded to four equivalent Fe3+ atoms to form corner-sharing NFe4 tetrahedra.
DOI: 10.17188/1281990
title: Materials Data on NiSb by Materials Project

description: NiSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb2- atoms to form a mixture of face, edge, and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.62 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.
DOI: 10.17188/1281991
title: Materials Data on BH5CN2 by Materials Project

description: BCN2H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BCN2H5 clusters. B3+ is bonded in a tetrahedral geometry to one C2-, one N3-, and two H1+ atoms. The B–C bond length is 1.57 Å. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. C2- is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C2- atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1281992
title: Materials Data on TiReTc2 by Materials Project

description: TiReTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ti–Tc bond lengths are 2.69 Å. Re3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Re–Tc bond lengths are 2.69 Å. Tc3- is bonded in a 8-coordinate geometry to four equivalent Ti3+ and four equivalent Re3+ atoms.
DOI: 10.17188/1281993
title: Materials Data on YbMgCd2 by Materials Project

description: MgYbCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.15 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.15 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms.
DOI: 10.17188/1281994
title: Materials Data on H2Ru3C8SO8 by Materials Project

description: Ru3H2S(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and two Ru3H2S clusters. In each Ru3H2S cluster, there are nine inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.73 Å) and one longer (1.81 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.46 Å) Ru–S bond lengths. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.88 Å. The Ru–S bond length is 2.34 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.42 Å) Ru–S bond lengths. In the fifth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.89 Å. The Ru–S bond length is 2.36 Å. In the sixth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the seventh Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.85 Å. The Ru–S bond length is 2.34 Å. In the eighth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.84 Å. The Ru–S bond length is 2.39 Å. In the ninth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.80 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.44 Å) Ru–S bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fourth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the sixth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms.
DOI: 10.17188/1281995
title: Materials Data on Ti3Co2Te(PO4)6 (SG:146) 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: 10.17188/1281996
title: Materials Data on Li2BiO3 by Materials Project

description: Li2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.22–2.37 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.20–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.
DOI: 10.17188/1281997
title: Materials Data on Ti3Nb(CuO4)3 by Materials Project

description: Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.01 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu+2.33+ atom.
DOI: 10.17188/1281998
title: Materials Data on Li2CuF5 by Materials Project

description: Li2CuF5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.52 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.88–1.97 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–F bond distances ranging from 1.88–1.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom.
DOI: 10.17188/1282000
title: Materials Data on Mg(PtO2)3 by Materials Project

description: Mg(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.42 Å) Mg–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Pt+3.33+ atoms to form a mixture of distorted corner and edge-sharing OMgPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Pt+3.33+ atoms to form a mixture of corner and edge-sharing OMg2Pt2 tetrahedra.
DOI: 10.17188/1282002
title: Materials Data on AgRuO4 by Materials Project

description: RuAgO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ru5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.77 Å. Ag3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) Ag–O bond lengths. O2- is bonded in a distorted single-bond geometry to one Ru5+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1282003
title: Materials Data on LaPrHg2 by Materials Project

description: PrLaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.