cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698905
title: Materials Data on EuMgAg by Materials Project

description: EuAgMg crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are a spread of Mg–Ag bond distances ranging from 2.90–3.00 Å. Eu is bonded in a 5-coordinate geometry to five equivalent Ag atoms. There are three shorter (3.27 Å) and two longer (3.34 Å) Eu–Ag bond lengths. Ag is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Eu atoms.
DOI: 10.17188/1698906
title: Materials Data on Ce2Sb4Ir3 by Materials Project

description: Ce2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.15–3.71 Å. There are a spread of Ce–Sb bond distances ranging from 3.34–3.83 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.25–3.61 Å. There are a spread of Ce–Sb bond distances ranging from 3.23–3.82 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.71 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Ce, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.01 Å. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.57–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Ir atoms.
DOI: 10.17188/1698907
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.04 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.04 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.20 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1698908
title: Materials Data on NiS2 by Materials Project

description: NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with three equivalent SNi3S tetrahedra, and edges with four equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–S bond distances ranging from 2.35–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°.
DOI: 10.17188/1698909
title: Materials Data on Y2HgRu by Materials Project

description: Y2RuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Hg atom. The Y–Ru bond length is 2.34 Å. The Y–Hg bond length is 3.39 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1698910
title: Materials Data on Li3Cr2(PO4)3 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: 10.17188/1698911
title: Materials Data on BaFe12 by Materials Project

description: BaFe12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ba–Fe bond distances ranging from 3.28–3.79 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to sixteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.81 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to sixteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.79 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form edge-sharing FeFe12 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Ba and seven Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Ba and ten Fe atoms. There are six shorter (2.56 Å) and three longer (2.81 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.26–2.40 Å. In the seventh Fe site, Fe is bonded in a 11-coordinate geometry to one Ba and ten Fe atoms. There are two shorter (2.31 Å) and two longer (2.35 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Ba and six Fe atoms.
DOI: 10.17188/1698912
title: Materials Data on Mn20(WC2)3 by Materials Project

description: Mn20(WC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a cuboctahedral geometry to twelve equivalent Mn atoms. All W–Mn bond lengths are 2.54 Å. In the second W site, W is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All W–Mn bond lengths are 2.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one W and three equivalent C atoms to form a mixture of distorted edge and corner-sharing MnWC3 tetrahedra. All Mn–C bond lengths are 2.08 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Mn–C bond lengths are 2.10 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1698913
title: Materials Data on PrCu by Materials Project

description: PrCu is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Pr–Cu bond distances ranging from 3.01–3.40 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Pr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.66 Å.
DOI: 10.17188/1698914
title: Materials Data on O2 by Materials Project

description: O2 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1698915
title: Materials Data on BaAu2(SO4)4 by Materials Project

description: BaAu2(SO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.83 Å) Ba–O bond lengths. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom.
DOI: 10.17188/1698916
title: Materials Data on Na3Ag by Materials Project

description: Na3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Ag atoms. There are two shorter (3.32 Å) and two longer (3.43 Å) Na–Ag bond lengths. Ag is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing AgNa12 cuboctahedra.
DOI: 10.17188/1698917
title: Materials Data on CaW6NCl18 by Materials Project

description: CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.17+ atoms.
DOI: 10.17188/1698918
title: Materials Data on Ca7SiN6 by Materials Project

description: Ca7SiN6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.92 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one SiN4 tetrahedra, corners with six equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with three CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one SiN4 tetrahedra, corners with six equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with three CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.46 Å) and two longer (2.57 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four CaN5 trigonal bipyramids and edges with four CaN5 trigonal bipyramids. There is two shorter (1.78 Å) and two longer (1.80 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form distorted NCa5Si octahedra that share corners with two equivalent NCa5Si octahedra, corners with four equivalent NCa6 pentagonal pyramids, an edgeedge with one NCa5Si octahedra, and edges with two equivalent NCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 68°. In the second N3- site, N3- is bonded to six Ca2+ atoms to form distorted NCa6 pentagonal pyramids that share corners with four equivalent NCa5Si octahedra, edges with two equivalent NCa5Si octahedra, and edges with three equivalent NCa6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4+ atom.
DOI: 10.17188/1698920
title: Materials Data on SrEuSe2 by Materials Project

description: SrEuSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Se2- atoms to form SrSe6 octahedra that share corners with six equivalent EuSe6 octahedra, edges with six equivalent SrSe6 octahedra, and edges with six equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–Se bond lengths are 3.14 Å. Eu2+ is bonded to six equivalent Se2- atoms to form EuSe6 octahedra that share corners with six equivalent SrSe6 octahedra, edges with six equivalent SrSe6 octahedra, and edges with six equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–Se bond lengths are 3.09 Å. Se2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form a mixture of corner and edge-sharing SeSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698921
title: Materials Data on U2Ni2O11F12 by Materials Project

description: (UNi(OF2)3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four O2 clusters and two UNi(OF2)3 ribbons oriented in the (0, 0, 1) direction. In each O2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two O atoms. There is one shorter (1.23 Å) and one longer (2.04 Å) O–O bond length. In the second O site, O is bonded in a distorted linear geometry to two equivalent O atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. In each UNi(OF2)3 ribbon, U is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of U–F bond distances ranging from 2.02–2.46 Å. Ni is bonded in a distorted trigonal bipyramidal geometry to three O and two F atoms. There are a spread of Ni–O bond distances ranging from 1.70–2.01 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ni–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. There are seven inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a single-bond geometry to one U atom. In the third F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one U and one Ni atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms.
DOI: 10.17188/1698922
title: Materials Data on ScTaN2 by Materials Project

description: ScTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Sc–N bond lengths are 2.22 Å. Ta3+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent ScN6 octahedra, edges with six equivalent ScN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.22 Å. N3- is bonded to three equivalent Sc3+ and three equivalent Ta3+ atoms to form a mixture of face, edge, and corner-sharing NSc3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
DOI: 10.17188/1698923
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.05 Å) and four longer (2.08 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MgH8 hexagonal bipyramids. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1698924
title: Materials Data on Li2H10C8O7F18 by Materials Project

description: Li2C2H10O7(CF3)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules and two Li2C2H10O7 clusters. In each Li2C2H10O7 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C+2.50+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C+2.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two H1+ atoms.
DOI: 10.17188/1698926
title: Materials Data on VH7(CO2)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: 10.17188/1698927
title: Materials Data on KPd2O3 by Materials Project

description: KPd2O3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.70 Å) and three longer (2.82 Å) K–O bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to six equivalent O atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.06 Å. O is bonded to two equivalent K and three Pd atoms to form a mixture of distorted edge and corner-sharing OK2Pd3 trigonal bipyramids.
DOI: 10.17188/1698928
title: Materials Data on Mn2OF3 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