cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722356
title: Materials Data on Sr2FeBiPbO6 by Materials Project

description: Sr2FePbBiO6 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.76 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share a cornercorner with one PbO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent FeO6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.91–2.65 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Pb–O bond distances ranging from 2.37–2.89 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.11–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pb2+, and one Bi3+ atom to form a mixture of corner and edge-sharing OSrBiPb4 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to one Sr2+, one Pb2+, and four equivalent Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1722357
title: Materials Data on NaCo2(MoO5)2 by Materials Project

description: NaCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.45 Å) and two longer (2.77 Å) Na–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.82 Å) and four longer (2.10 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1722358
title: Materials Data on ZrPt by Materials Project

description: ZrPt crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–2.98 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Zr2+ atoms.
DOI: 10.17188/1722359
title: Materials Data on CaAlH5 by Materials Project

description: CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve H1- atoms to form distorted CaH12 cuboctahedra that share corners with four equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, edges with four equivalent CaH12 cuboctahedra, an edgeedge with one AlH6 octahedra, faces with two equivalent CaH12 cuboctahedra, and faces with three equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ca–H bond distances ranging from 2.34–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, an edgeedge with one CaH12 cuboctahedra, and faces with three equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1722360
title: Materials Data on SmSbPt by Materials Project

description: SmPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to four equivalent Pt2- and four equivalent Sb1- atoms. All Sm–Pt bond lengths are 3.01 Å. All Sm–Sb bond lengths are 3.01 Å. Pt2- is bonded to four equivalent Sm3+ atoms to form PtSm4 tetrahedra that share corners with four equivalent SbSm4 tetrahedra, corners with twelve equivalent PtSm4 tetrahedra, and edges with six equivalent SbSm4 tetrahedra. Sb1- is bonded to four equivalent Sm3+ atoms to form SbSm4 tetrahedra that share corners with four equivalent PtSm4 tetrahedra, corners with twelve equivalent SbSm4 tetrahedra, and edges with six equivalent PtSm4 tetrahedra.
DOI: 10.17188/1722361
title: Materials Data on Ca2VWO6 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: 10.17188/1722362
title: Materials Data on Li5V3P8O29 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: 10.17188/1722363
title: Materials Data on Li4TiCo5O12 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: 10.17188/1722364
title: Materials Data on Rb5(CoO2)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: 10.17188/1722365
title: Materials Data on Zr9VO20 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: 10.17188/1722366
title: Materials Data on Mg2GaPd by Materials Project

description: Mg2PdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PdGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pd and one Ga atom. The Mg–Pd bond length is 2.48 Å. The Mg–Ga bond length is 2.96 Å. Pd is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1722367
title: Materials Data on Yb6N8O33 by Materials Project

description: Yb6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.47 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the sixth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.79 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent O atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one N atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom.
DOI: 10.17188/1722368
title: Materials Data on Li2Si2WO7 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: 10.17188/1722369
title: Materials Data on NaV2O5 by Materials Project

description: NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms.
DOI: 10.17188/1722371
title: Materials Data on P2H9NO8 by Materials Project

description: NH4P2H5O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one P2H5O8 framework. In the P2H5O8 framework, there are two 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 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second 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 (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms.
DOI: 10.17188/1722372
title: Materials Data on Ta2IrW by Materials Project

description: Ta2WIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Ir atom. The Ta–W bond length is 2.35 Å. The Ta–Ir bond length is 2.33 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1722374
title: Materials Data on TaCr3(CuS4)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: 10.17188/1722375
title: Materials Data on Er2Mg by Materials Project

description: Er2Mg crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Er atoms to form a mixture of distorted corner and face-sharing MgEr8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are four shorter (3.32 Å) and four longer (3.80 Å) Mg–Er bond lengths. Er is bonded in a 8-coordinate geometry to four equivalent Mg and six equivalent Er atoms. There are four shorter (3.34 Å) and two longer (3.38 Å) Er–Er bond lengths.
DOI: 10.17188/1722376
title: Materials Data on VFe3Co2(PO4)6 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: 10.17188/1722377
title: Materials Data on SrCa7Mn8O24 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: 10.17188/1722378
title: Materials Data on MgGaAu by Materials Project

description: MgAuGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to five Au and six equivalent Ga atoms. There are one shorter (2.88 Å) and four longer (2.89 Å) Mg–Au bond lengths. There are two shorter (3.03 Å) and four longer (3.09 Å) Mg–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ga atoms. All Au–Ga bond lengths are 2.72 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ga atoms. All Au–Ga bond lengths are 2.71 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Mg and four Au atoms.
DOI: 10.17188/1722379
title: Materials Data on Sm(Mo3Se4)2 by Materials Project

description: Sm(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.14 Å) Sm–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1722380
title: Materials Data on La2(SiIr)3 by Materials Project

description: La2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(IrSi)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Ir and one Si atom. The La–Ir bond length is 2.22 Å. The La–Si bond length is 2.96 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one La and one Si atom. The Ir–Si bond length is 2.30 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.27 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to one La and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1722381
title: Materials Data on Li4V3Sn3(SbO8)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: 10.17188/1722382
title: Materials Data on YBi3(Ru2O7)2 by Materials Project

description: YBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.17 Å) and six longer (2.54 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form corner-sharing OYBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1722383
title: Materials Data on Mo8O23 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