cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677266
title: Materials Data on Cs3PuH8O9 by Materials Project

description: Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.46 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.89–2.42 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.
DOI: 10.17188/1677267
title: Materials Data on SrVSi2O7 by Materials Project

description: SrVSi2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.00 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1677268
title: Materials Data on YCuGe by Materials Project

description: YCuGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing YCu6Ge6 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.02–3.08 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.30 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.52 Å.
DOI: 10.17188/1677269
title: Materials Data on CoBrN5O4 by Materials Project

description: CoN3(NO2)2Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, eight nitrous acid molecules, and four CoN3 clusters. In each CoN3 cluster, Co2+ is bonded in a distorted trigonal planar geometry to three N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.53–1.81 Å. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1677270
title: Materials Data on NdYIn2 by Materials Project

description: NdYIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.32 Å. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Y atoms.
DOI: 10.17188/1677271
title: Materials Data on GaNi3C by Materials Project

description: GaCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Ni–Ga bond lengths are 2.67 Å. Both Ni–C bond lengths are 1.89 Å. Ga is bonded to twelve equivalent Ni atoms to form GaNi12 cuboctahedra that share corners with twelve equivalent GaNi12 cuboctahedra, faces with six equivalent GaNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent GaNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677272
title: Materials Data on Ce(Cd10Ni)2 by Materials Project

description: Ce(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) Ce–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Ni cuboctahedra, and faces with six equivalent CdCeCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one Ce, one Ni, and ten Cd atoms to form distorted CdCeCd10Ni cuboctahedra that share corners with fifteen equivalent CdCeCd10Ni cuboctahedra, edges with two equivalent CdCeCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.
DOI: 10.17188/1677273
title: Materials Data on Dy2Co2I by Materials Project

description: Dy2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.85 Å) and three longer (2.89 Å) Dy–Co bond lengths. All Dy–I bond lengths are 3.36 Å. Co is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Co atoms. All Co–Co bond lengths are 2.28 Å. I is bonded in a 6-coordinate geometry to six equivalent Dy atoms.
DOI: 10.17188/1677274
title: Materials Data on YbDyZn2 by Materials Project

description: YbDyZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.11 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Dy atoms.
DOI: 10.17188/1677275
title: Materials Data on ZnIr by Materials Project

description: ZnIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir is bonded to six equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing IrZn6 cuboctahedra. All Ir–Zn bond lengths are 2.65 Å. Zn is bonded to six equivalent Ir atoms to form a mixture of distorted corner, edge, and face-sharing ZnIr6 cuboctahedra.
DOI: 10.17188/1677276
title: Materials Data on Na2MnPCO7 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: 10.17188/1677277
title: Materials Data on Mg3C2O7 by Materials Project

description: Mg3O(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.
DOI: 10.17188/1677279
title: Materials Data on Li2Mn2Si2O7 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: 10.17188/1677280
title: Materials Data on Na3PrTi2Nb2O12 by Materials Project

description: Na3PrTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Pr3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1677281
title: Materials Data on VFeH2O5 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: 10.17188/1677282
title: Materials Data on Ba4USe6 by Materials Project

description: Ba4USe6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.42–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ba–Se bond lengths are 3.27 Å. U4+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All U–Se bond lengths are 2.85 Å. Se2- is bonded to five Ba2+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1677283
title: Materials Data on BaVSe2S by Materials Project

description: BaVSe2S crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ba–Se bond distances ranging from 3.44–3.59 Å. There are two shorter (3.65 Å) and two longer (3.66 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–Se bond distances ranging from 3.45–3.59 Å. There are a spread of Ba–S bond distances ranging from 3.44–3.54 Å. V4+ is bonded to four Se2- and two S2- atoms to form VSe4S2 octahedra that share corners with six BaSe8S4 cuboctahedra, faces with six BaSe8S4 cuboctahedra, and faces with two equivalent VSe4S2 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.60 Å. Both V–S bond lengths are 2.35 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1677284
title: Materials Data on Mo3O10 by Materials Project

description: Mo3O10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of one O2 ribbon oriented in the (0, 0, 1) direction and one MoO3 framework. In the O2 ribbon, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.84 Å. In the MoO3 framework, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.50 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo atoms.
DOI: 10.17188/1677285
title: Materials Data on Na2CrAsCO7 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: 10.17188/1677286
title: Materials Data on SrLaFeO4 by Materials Project

description: LaSrFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.81 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.83 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one Fe3+ atom to form distorted OSr2La3Fe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSr2La3Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Fe3+ atom to form distorted OSr3La2Fe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSr2La3Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°.
DOI: 10.17188/1677287
title: Materials Data on Th(BRu)4 by Materials Project

description: Th(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent B3- atoms to form distorted ThB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent ThB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Th–B bond distances ranging from 3.02–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent ThB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one ThB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent ThB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Th4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1677289
title: Materials Data on Li2CuSn2 by Materials Project

description: Li2CuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven equivalent Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å.