cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697728
title: Materials Data on CeU2O6 by Materials Project

description: U2CeO6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.36 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.47 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U+4.50+ and one Ce3+ atom to form OCeU3 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. In the third O2- site, O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. The O–U bond length is 2.24 Å.
DOI: 10.17188/1697729
title: Materials Data on K2PdBr3Cl by Materials Project

description: K2PdBr3Cl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to six Br1- and two equivalent Cl1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.47 Å. Both K–Cl bond lengths are 3.39 Å. Pd2+ is bonded in a square co-planar geometry to three Br1- and one Cl1- atom. There are one shorter (2.46 Å) and two longer (2.47 Å) Pd–Br bond lengths. The Pd–Cl bond length is 2.35 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with five equivalent ClK4Pd square pyramids, corners with eight equivalent BrK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent BrK4Pd square pyramids. In the second Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with four equivalent ClK4Pd square pyramids, corners with nine BrK4Pd square pyramids, an edgeedge with one ClK4Pd square pyramid, edges with five BrK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid. Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with thirteen BrK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent BrK4Pd square pyramids.
DOI: 10.17188/1697730
title: Materials Data on HgP2Xe5F22 by Materials Project

description: XeF2Hg(XeF2)4(PF6)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four Hg(XeF2)4 clusters, eight PF6 clusters, and four XeF2 clusters. In each Hg(XeF2)4 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. Hg is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.30 Å) and two longer (2.36 Å) Hg–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Hg atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.67 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1697731
title: Materials Data on V3(Bi3O8)2 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: 10.17188/1697732
title: Materials Data on Nd4Mo31O56 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: 10.17188/1697733
title: Materials Data on Na2LiTlBr6 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: 10.17188/1697734
title: Materials Data on V3OF11 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: 10.17188/1697735
title: Materials Data on Cs by Materials Project

description: Cs is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted water-like geometry to two equivalent Cs atoms. Both Cs–Cs bond lengths are 5.42 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to six Cs atoms. All Cs–Cs bond lengths are 5.02 Å.
DOI: 10.17188/1697736
title: Materials Data on Yb(H2N)2 by Materials Project

description: Yb(NH2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. There are two shorter (2.44 Å) and four longer (2.56 Å) Yb–N bond lengths. N3- is bonded in a distorted water-like geometry to three equivalent Yb2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1697737
title: Materials Data on Sr2GaP2(O4F)2 by Materials Project

description: Sr2GaP2(O4F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to seven O and two F atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. There are one shorter (2.49 Å) and one longer (2.58 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.91 Å. Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Sr, one Ga, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr, one Ga, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Sr and one Ga atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Ga atom.
DOI: 10.17188/1697738
title: Materials Data on BaBi12Mo4WO34 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: 10.17188/1697739
title: Materials Data on Li20Co21O40 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: 10.17188/1697740
title: Materials Data on Mn5(GeN3)2 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: 10.17188/1697742
title: Materials Data on Al(NO6)3 by Materials Project

description: (AlO8)2(NO3)6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitric acid molecules, two oxygen molecules, and four AlO8 clusters. In each AlO8 cluster, Al is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.77–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.69 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1697743
title: Materials Data on Ce3SnN 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: 10.17188/1697745
title: Materials Data on K2P4PtCSNO11 by Materials Project

description: K2PtCP4NSO11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, one S2-, and five O2- atoms. The K–N bond length is 2.74 Å. The K–S bond length is 3.34 Å. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The K–N bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.62–3.09 Å. Pt2+ is bonded in a 2-coordinate geometry to one S2- and one O2- atom. The Pt–S bond length is 2.42 Å. The Pt–O bond length is 2.23 Å. C3+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.74 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.56 Å) P–O bond length. N3- is bonded in a 3-coordinate geometry to two K1+ and one C3+ atom. S2- is bonded in a 3-coordinate geometry to one K1+, one Pt2+, and one C3+ atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å.
DOI: 10.17188/1697746
title: Materials Data on Rb2TlCuF6 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: 10.17188/1697747
title: Materials Data on In3Ni by Materials Project

description: NiIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve In atoms to form NiIn12 cuboctahedra that share corners with four equivalent NiIn12 cuboctahedra, corners with eight equivalent InIn8Ni4 cuboctahedra, edges with eight equivalent NiIn12 cuboctahedra, edges with sixteen equivalent InIn8Ni4 cuboctahedra, faces with four equivalent NiIn12 cuboctahedra, and faces with fourteen InIn8Ni4 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.13 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ni and eight In atoms to form InIn8Ni4 cuboctahedra that share corners with twelve equivalent InIn8Ni4 cuboctahedra, edges with eight equivalent NiIn12 cuboctahedra, edges with sixteen InIn8Ni4 cuboctahedra, faces with four equivalent NiIn12 cuboctahedra, and faces with fourteen InIn8Ni4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.13 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ni and eight equivalent In atoms to form InIn8Ni4 cuboctahedra that share corners with four equivalent InIn8Ni4 cuboctahedra, corners with eight equivalent NiIn12 cuboctahedra, edges with twenty-four InIn8Ni4 cuboctahedra, faces with six equivalent NiIn12 cuboctahedra, and faces with twelve InIn8Ni4 cuboctahedra.
DOI: 10.17188/1697748
title: Materials Data on Ce(NiSb)2 by Materials Project

description: CeNi2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Sb3- atoms to form distorted edge-sharing CeSb8 hexagonal bipyramids. All Ce–Sb bond lengths are 3.31 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.57 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1697749
title: Materials Data on Bi by Materials Project

description: Bi is black P structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Bi sheet oriented in the (0, 0, 1) direction. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are one shorter (3.11 Å) and four longer (3.32 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded to five equivalent Bi atoms to form a mixture of distorted edge and corner-sharing BiBi5 square pyramids.
DOI: 10.17188/1697750
title: Materials Data on Ga3Se by Materials Project

description: Ga3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ga–Se bond lengths are 3.13 Å. Se is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing SeGa12 cuboctahedra.
DOI: 10.17188/1697751
title: Materials Data on Al2H18SO15 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: 10.17188/1697752
title: Materials Data on Li2MnPCO7 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: 10.17188/1697753
title: Materials Data on CdH5N2F3 by Materials Project

description: CdN2H5F3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CdN2H5F3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to one N2- and five F1- atoms to form a mixture of edge and corner-sharing CdNF5 octahedra. The corner-sharing octahedral tilt angles are 23°. The Cd–N bond length is 2.33 Å. There are a spread of Cd–F bond distances ranging from 2.22–2.35 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.05 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms.
DOI: 10.17188/1697754
title: Materials Data on K2LaCuCl6 by Materials Project

description: K2LaCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LaCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.75 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.76 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one La3+, and one Cu1+ atom.
DOI: 10.17188/1697755
title: Materials Data on AlFeN2 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: 10.17188/1697756
title: Materials Data on Mn6Si7 by Materials Project

description: Mn6Si7 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six equivalent Si+1.71- atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to twelve Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.51–3.07 Å. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one Mn2+ and six equivalent Si+1.71- atoms. The Mn–Mn bond length is 2.34 Å. All Mn–Si bond lengths are 2.56 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded to six equivalent Mn2+ and six equivalent Si+1.71- atoms to form edge-sharing SiMn6Si6 cuboctahedra. All Si–Si bond lengths are 2.44 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to seven Mn2+ and five Si+1.71- atoms. There are two shorter (2.39 Å) and two longer (2.46 Å) Si–Si bond lengths.