cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272719
title: Materials Data on LuP2H4NO7 by Materials Project

description: LuP2O7NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LuP2O7 framework. In the LuP2O7 framework, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1272720
title: Materials Data on Co(NiO2)2 (SG:227) 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: 10.17188/1272721
title: Materials Data on CaSi2 by Materials Project

description: CaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Si atoms to form distorted CaSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ca–Si bond lengths are 3.04 Å. Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent CaSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent CaSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1272722
title: Materials Data on AcF3 by Materials Project

description: AcF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac3+ is bonded to twelve F1- atoms to form AcF12 cuboctahedra that share corners with four equivalent AcF12 cuboctahedra, corners with eight equivalent FAc4F8 cuboctahedra, corners with sixteen equivalent FAc4F4 tetrahedra, edges with eight equivalent AcF12 cuboctahedra, edges with eight equivalent FAc4F4 tetrahedra, faces with four equivalent AcF12 cuboctahedra, and faces with six equivalent FAc4F8 cuboctahedra. There are eight shorter (2.64 Å) and four longer (2.83 Å) Ac–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ac3+ and four equivalent F1- atoms to form distorted FAc4F4 tetrahedra that share corners with eight equivalent AcF12 cuboctahedra, corners with eight equivalent FAc4F8 cuboctahedra, corners with eight equivalent FAc4F4 tetrahedra, edges with four equivalent AcF12 cuboctahedra, edges with four equivalent FAc4F8 cuboctahedra, edges with twelve equivalent FAc4F4 tetrahedra, and faces with six equivalent FAc4F4 tetrahedra. All F–F bond lengths are 2.64 Å. In the second F1- site, F1- is bonded to four equivalent Ac3+ and eight equivalent F1- atoms to form distorted FAc4F8 cuboctahedra that share corners with four equivalent FAc4F8 cuboctahedra, corners with eight equivalent AcF12 cuboctahedra, corners with sixteen equivalent FAc4F4 tetrahedra, edges with eight equivalent FAc4F8 cuboctahedra, edges with eight equivalent FAc4F4 tetrahedra, faces with four equivalent FAc4F8 cuboctahedra, and faces with six equivalent AcF12 cuboctahedra.
DOI: 10.17188/1272723
title: Materials Data on GdCo9Si4 by Materials Project

description: GdCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.17 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 3-coordinate geometry to one Co+1.44+ and four equivalent Si4- atoms. The Co–Co bond length is 2.13 Å. There are two shorter (2.29 Å) and two longer (2.91 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.43 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a square co-planar geometry to four equivalent Co+1.44+ atoms. Si4- is bonded in a 10-coordinate geometry to two equivalent Gd3+ and eight Co+1.44+ atoms.
DOI: 10.17188/1272724
title: Materials Data on Er by Materials Project

description: Er is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Er atoms to form a mixture of face, edge, and corner-sharing ErEr12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.59 Å) Er–Er bond lengths.
DOI: 10.17188/1272725
title: Materials Data on BaTe2Mo2(HO6)2 (SG:19) 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: 10.17188/1272726
title: Materials Data on SiSb3 by Materials Project

description: SiSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded in a 12-coordinate geometry to twelve equivalent Sb+1.33- atoms. There are six shorter (3.23 Å) and six longer (3.30 Å) Si–Sb bond lengths. Sb+1.33- is bonded in a 12-coordinate geometry to four equivalent Si4+ and eight equivalent Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.07–3.40 Å.
DOI: 10.17188/1272727
title: Materials Data on Nd2B5 by Materials Project

description: Nd2B5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Nd–B bond distances ranging from 2.68–2.98 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Nd–B bond distances ranging from 2.70–3.23 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Nd and three B atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to six Nd and two B atoms. The B–B bond length is 1.62 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Nd and five B atoms.
DOI: 10.17188/1272728
title: Materials Data on B2TeO5 by Materials Project

description: B2TeO5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two B2TeO5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1272729
title: Materials Data on Ce(SiAu2)2 by Materials Project

description: CeAu4Si2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of four CeAu4Si2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are a spread of Ce–Au bond distances ranging from 3.21–3.27 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.48 Å. In the second Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.51 Å. In the third Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.49 Å. In the fourth Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom.
DOI: 10.17188/1272730
title: Materials Data on Er2PbSe4 by Materials Project

description: Er2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.82–2.90 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1272731
title: Materials Data on KCaCO3F by Materials Project

description: KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.
DOI: 10.17188/1272732
title: Materials Data on NdSnRh by Materials Project

description: NdRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.08 Å) and one longer (3.10 Å) Nd–Rh bond lengths. There are two shorter (3.28 Å) and four longer (3.42 Å) Nd–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.81 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.87 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Nd and four Rh atoms.
DOI: 10.17188/1272733
title: Materials Data on Rb2GeSe3 by Materials Project

description: Rb2GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with three equivalent GeSe4 tetrahedra, edges with four equivalent RbSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.48–3.79 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, edges with three equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°.
DOI: 10.17188/1272734
title: Materials Data on Ta2NbRh by Materials Project

description: Ta2NbRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Rh atoms. All Ta–Nb bond lengths are 2.81 Å. All Ta–Rh bond lengths are 2.81 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Rh atoms. All Nb–Rh bond lengths are 3.24 Å. Rh is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.
DOI: 10.17188/1272735
title: Materials Data on RhO2 by Materials Project

description: RhO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.98 Å) and four longer (2.00 Å) Rh–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Rh4+ atoms.
DOI: 10.17188/1272736
title: Materials Data on Rb3PbO3 by Materials Project

description: Rb3PbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.20 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.41 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.97 Å) and two longer (3.24 Å) Rb–O bond lengths. Pb is bonded to four O atoms to form distorted edge-sharing PbO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb and two equivalent Pb atoms. In the second O site, O is bonded to six Rb and one Pb atom to form a mixture of distorted corner, edge, and face-sharing ORb6Pb pentagonal bipyramids.
DOI: 10.17188/1272737
title: Materials Data on Li3BN2 by Materials Project

description: Li3BN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.13 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.96 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing NLi5B octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.17188/1272738
title: Materials Data on Li3BN2 by Materials Project

description: Li3BN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.17 Å) Li–N bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.
DOI: 10.17188/1272739
title: Materials Data on Cr2FeSe4 by Materials Project

description: FeCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.60 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.52 Å) and four longer (2.59 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1272740
title: Materials Data on LiTi(PO3)4 by Materials Project

description: LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1272741
title: Materials Data on KN3 by Materials Project

description: KN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. All K–N bond lengths are 3.03 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent K1+ and one N+0.33- atom.
DOI: 10.17188/1272742
title: Materials Data on CoAg3(CN)6 by Materials Project

description: Co(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one cobalt molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.05 Å. C+2.33+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C+2.33+ atom.
DOI: 10.17188/1272743
title: Materials Data on RuPbO3 by Materials Project

description: RuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.00 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Pb–O bond lengths are 2.83 Å. O2- is bonded in a distorted linear geometry to two equivalent Ru4+ and four equivalent Pb2+ atoms.