cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277279
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1277280
title: Materials Data on MnNiSb by Materials Project

description: NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.95 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1277281
title: Materials Data on HfInCu2 by Materials Project

description: HfCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Hf–Cu bond lengths are 2.77 Å. All Hf–In bond lengths are 3.20 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Cu–In bond lengths are 2.77 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Cu atoms.
DOI: 10.17188/1277282
title: Materials Data on KNa2AlH6 by Materials Project

description: KNa2AlH6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KNa2AlH6 sheet oriented in the (-1, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of K–H bond distances ranging from 2.58–2.88 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three H1- atoms. There are a spread of Na–H bond distances ranging from 2.15–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three H1- atoms. There are a spread of Na–H bond distances ranging from 2.14–2.32 Å. Al3+ is bonded in a water-like geometry to two H1- atoms. Both Al–H bond lengths are 1.68 Å. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted water-like geometry to one K1+ and one H1- atom. The H–H bond length is 0.76 Å. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one H1- atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to three Na1+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to one K1+ and two Na1+ atoms.
DOI: 10.17188/1277283
title: Materials Data on FeH24C8(NCl2)2 by Materials Project

description: FeCl4(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and eight tetramethylammonium molecules.
DOI: 10.17188/1277284
title: Materials Data on B5H15C3N by Materials Project

description: (BH)5C3H7NH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules and eight trimethylazanium molecules.
DOI: 10.17188/1277285
title: Materials Data on CoH16C4(NCl2)2 (SG:14) 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: 10.17188/1277286
title: Materials Data on PH9C2NO3F by Materials Project

description: C2PNH9O3F crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two C2PNH9O3F sheets oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.39 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+, two O2-, and one F1- atom. The P–H bond length is 1.41 Å. There is one shorter (1.50 Å) and one longer (1.52 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1277287
title: Materials Data on SbH12C4NF4 by Materials Project

description: CH3C3NH8SbF3HF crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trifluoride molecules, four hydrofluoric acid molecules, four methane molecules, and four trimethylamine molecules.
DOI: 10.17188/1277288
title: Materials Data on MnH12C2(NCl2)2 by Materials Project

description: (CH3NH3)2MnCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1277289
title: Materials Data on NpNiSn by Materials Project

description: NpNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Np is bonded in a 1-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Np–Ni bond distances ranging from 2.82–3.38 Å. There are a spread of Np–Sn bond distances ranging from 3.15–3.21 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Np and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Np and four equivalent Ni atoms.
DOI: 10.17188/1277292
title: Materials Data on NbH12C4NO13 by Materials Project

description: NbC2H6O9(CHO)2H2NH2O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four formaldehyde molecules, two hydrogen molecules, two NH2O2 clusters, and two NbC2H6O9 clusters. In each NH2O2 cluster, N3- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.00 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N3- and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In each NbC2H6O9 cluster, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.06 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one H1+ atom.
DOI: 10.17188/1277293
title: Materials Data on InH24C6(Br2N)3 by Materials Project

description: InBr6((CH3)2NH2)3 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six dimethylazanium molecules and twelve InBr6 clusters. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 2.70–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1277294
title: Materials Data on GaH12C4NCl3 by Materials Project

description: N(CH3)4GaCl3 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight gallium trichloride molecules and eight tetramethylammonium molecules.
DOI: 10.17188/1277295
title: Materials Data on YPdPb by Materials Project

description: YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four Pd and six equivalent Pb atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Y–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.44 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.19 Å. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 11-coordinate geometry to six equivalent Y and five Pd atoms.
DOI: 10.17188/1277296
title: Materials Data on LiCoH24C8(N2O3)4 (SG:164) 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: 10.17188/1277297
title: Materials Data on H8C3SeN2 by Materials Project

description: C3N2H8Se crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C3N2H8Se clusters. there are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a bent 120 degrees geometry to two N3- and one Se2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–Se bond length is 1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1277298
title: Materials Data on H8C3SN2 by Materials Project

description: C3N2H8S crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight n,n-dimethylthiourea molecules. there are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.71 Å. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1277299
title: Materials Data on Mn3Sn2 by Materials Project

description: Mn3Sn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sn atoms. There are a spread of Mn–Mn bond distances ranging from 2.63–2.83 Å. There are a spread of Mn–Sn bond distances ranging from 2.69–2.98 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five Sn atoms to form a mixture of distorted face and corner-sharing MnMn6Sn5 trigonal bipyramids. There are a spread of Mn–Sn bond distances ranging from 2.62–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1277300
title: Materials Data on DyCuSb2 by Materials Project

description: DyCuSb2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Dy–Sb bond distances ranging from 3.17–3.27 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Dy–Sb bond distances ranging from 3.16–3.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.68 Å) Cu–Sb bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are one shorter (2.66 Å) and three longer (2.68 Å) Cu–Sb bond lengths. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four Cu1+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four Cu1+ atoms. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Dy3+ and four equivalent Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.06 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Dy3+ and four equivalent Sb2- atoms.
DOI: 10.17188/1277302
title: Materials Data on MnH14C3NCl3O2 (SG:62) 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: 10.17188/1277303
title: Materials Data on NiH14C3NCl3O2 (SG:62) 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: 10.17188/1277304
title: Materials Data on SrCuH4(CO2)4 by Materials Project

description: CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two CuSr(HCOO)4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.78 Å. Cu2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.95 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.70 Å. In the second C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sr2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two C2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one O2- atom.
DOI: 10.17188/1277305
title: Materials Data on CoH32C8S4(NO5)2 (SG:14) 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: 10.17188/1277306
title: Materials Data on FeH14C3Br3NO2 (SG:62) 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