cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743414
title: Materials Data on NaVO3 by Materials Project

description: NaVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1743416
title: Materials Data on Li3(NiO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1743417
title: Materials Data on RbNaCaTh(Si2O5)4 by Materials Project

description: RbNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.04–3.21 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent RbO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.59 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.46 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one RbO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1743418
title: Materials Data on CeMg14Co by Materials Project

description: Mg14CeCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgCeMg10Co cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.39 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with eighteen MgCeMg10Co cuboctahedra, faces with two equivalent CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.34 Å. There are one shorter (3.27 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.08 Å) and one longer (3.50 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.50 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Co atom to form distorted MgCeMg10Co cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.41 Å. The Mg–Ce bond length is 3.27 Å. The Mg–Co bond length is 3.19 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Co atom. Both Mg–Mg bond lengths are 3.08 Å. The Mg–Co bond length is 2.97 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Ce bond length is 3.27 Å. Ce is bonded to ten Mg and two equivalent Co atoms to form distorted CeMg10Co2 cuboctahedra that share corners with six equivalent CeMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with twelve MgCeMg10Co cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Ce–Co bond lengths are 3.06 Å. Co is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.
DOI: 10.17188/1743419
title: Materials Data on CaScHg2 by Materials Project

description: CaScHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaScHg2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.16 Å. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.95 Å. Hg is bonded in a linear geometry to one Ca and one Sc atom.
DOI: 10.17188/1743420
title: Materials Data on Na3InF6 by Materials Project

description: Na3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Na–F bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.88 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of In–F bond distances ranging from 2.10–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one In3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form distorted corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.
DOI: 10.17188/1743421
title: Materials Data on FeAgO2 by Materials Project

description: AgFeO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There is three shorter (1.95 Å) and three longer (1.99 Å) Fe–O bond length. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.18 Å) and three longer (2.57 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Ag1+ atom to form distorted corner-sharing OFe3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1743422
title: Materials Data on Pr2TiO5 by Materials Project

description: Pr2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with two equivalent PrO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven PrO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.44–2.49 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with two equivalent PrO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five PrO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.38–2.53 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PrO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four PrO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form distorted OPr3Ti tetrahedra that share corners with eight OPr3Ti tetrahedra and edges with three OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with twelve OPr3Ti tetrahedra and edges with three OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OPr3Ti tetrahedra.
DOI: 10.17188/1743423
title: Materials Data on La3Sc2(GaO4)3 by Materials Project

description: La3Sc2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.62 Å) La–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sc–O bond lengths are 2.13 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Sc3+, and one Ga3+ atom.
DOI: 10.17188/1743424
title: Materials Data on Gd2Co2I by Materials Project

description: Gd2ICo2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.89 Å) and three longer (2.92 Å) Gd–Co bond lengths. All Gd–I bond lengths are 3.41 Å. Co is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Co atoms. All Co–Co bond lengths are 2.29 Å. I is bonded in a 6-coordinate geometry to six equivalent Gd atoms.
DOI: 10.17188/1743425
title: Materials Data on La6AlFe13 by Materials Project

description: La6Fe13Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.38 Å. Both La–Al bond lengths are 3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.10–3.28 Å. The La–Al bond length is 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted corner and face-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of corner and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Al is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1743426
title: Materials Data on Sr3(AlAs2)2 by Materials Project

description: Sr3Al2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with seven SrAs6 octahedra, corners with six equivalent AlAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Sr–As bond distances ranging from 3.09–3.57 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with ten equivalent SrAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, edges with four equivalent AlAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Sr–As bond distances ranging from 3.10–3.26 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight SrAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with five SrAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of Al–As bond distances ranging from 2.50–2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1743427
title: Materials Data on Al4Tc by Materials Project

description: TcAl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Tc–Al bond distances ranging from 2.50–2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tc–Al bond distances ranging from 2.47–2.84 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Tc and one Al atom. The Al–Al bond length is 2.83 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Tc and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.06 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Tc and three Al atoms. The Al–Al bond length is 2.80 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.97 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tc and nine Al atoms. Both Al–Al bond lengths are 2.60 Å.
DOI: 10.17188/1743428
title: Materials Data on SiC2 by Materials Project

description: SiC2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent C2- atoms to form SiC6 octahedra that share corners with twelve equivalent SiC6 octahedra and corners with six equivalent CSi3C tetrahedra. The corner-sharing octahedral tilt angles are 71°. All Si–C bond lengths are 2.08 Å. C2- is bonded to three equivalent Si4+ and one C2- atom to form CSi3C tetrahedra that share corners with three equivalent SiC6 octahedra and corners with fifteen equivalent CSi3C tetrahedra. The corner-sharing octahedral tilt angles are 70°. The C–C bond length is 1.36 Å.
DOI: 10.17188/1743429
title: Materials Data on Sr2HfFeO6 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: 10.17188/1743430
title: Materials Data on Cs2Nb3Cl7O5 by Materials Project

description: Cs2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.19 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent Cs1+, two equivalent Nb5+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Nb5+ atom.
DOI: 10.17188/1743431
title: Materials Data on Eu2CoSi3O10 by Materials Project

description: Eu2CoSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.74 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.71 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.34 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Eu3+, two equivalent Co2+, and one Si4+ atom to form distorted edge-sharing OEuCo2Si tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Eu3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Si4+ atom.
DOI: 10.17188/1743432
title: Materials Data on K2GaAgF6 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: 10.17188/1743433
title: Materials Data on Li2FeNi3O8 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