cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280575
title: Materials Data on Ba14Na11Li5N6 by Materials Project

description: Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.81 Å) and three longer (4.03 Å) Na–Na bond lengths. There are three shorter (4.38 Å) and three longer (4.42 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and four Ba atoms. Both Na–Li bond lengths are 3.60 Å. There are two shorter (4.07 Å) and two longer (4.25 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to six equivalent Ba atoms to form NaBa6 octahedra that share faces with four equivalent LiBa3Na3 octahedra. All Na–Ba bond lengths are 3.84 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Na and three equivalent Ba atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent LiBa3Na3 octahedra and a faceface with one NaBa6 octahedra. The corner-sharing octahedra tilt angles range from 39–82°. All Li–Ba bond lengths are 3.84 Å. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.60 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Na, two equivalent Li, and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.70 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.72 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.
DOI: 10.17188/1280577
title: Materials Data on Yb2EuSe4 by Materials Project

description: EuYb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Yb–Se bond distances ranging from 2.86–3.02 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Yb–Se bond distances ranging from 2.89–3.00 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.09–3.34 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SeYb3Eu2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SeYb3Eu2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SeYb3Eu2 trigonal bipyramids.
DOI: 10.17188/1280578
title: Materials Data on Co5Se4(ClO6)2 (SG: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: 10.17188/1280579
title: Materials Data on SnSO4 by Materials Project

description: SnSO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnSO4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.33 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1280581
title: Materials Data on Ca4In3Au10 by Materials Project

description: Ca4Au10In3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.13 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eleven Au atoms. There are a spread of Ca–Au bond distances ranging from 2.96–3.50 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.19 Å. There are a spread of Au–In bond distances ranging from 2.85–3.22 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Ca and five Au atoms. There are one shorter (2.82 Å) and two longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. The Au–Au bond length is 3.17 Å. There are a spread of Au–In bond distances ranging from 2.93–3.08 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.
DOI: 10.17188/1280582
title: Materials Data on SnSO4 by Materials Project

description: SnSO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SnSO4 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.25 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one S6+ atom.
DOI: 10.17188/1280583
title: Materials Data on VAgTeO5 by Materials Project

description: VAgTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.85 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.96 Å. Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two equivalent Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Ag1+, and one Te4+ atom.
DOI: 10.17188/1280584
title: Materials Data on SnSO4 by Materials Project

description: SnSO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SnSO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.73 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom.
DOI: 10.17188/1280586
title: Materials Data on VP2Pb2O9 by Materials Project

description: Pb2VO(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.48 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. 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 1.54–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1280587
title: Materials Data on SrAl2(SiO4)2 by Materials Project

description: SrAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.30–3.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.72 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1280589
title: Materials Data on CaMg(CO3)2 by Materials Project

description: CaMg(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.41 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–O bond lengths are 2.12 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1280590
title: Materials Data on Co3Ge(CO)10 by Materials Project

description: Co(CO)4(Co(CO)3)2Ge crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight akos016035116 molecules, four germanium molecules, and four Co(CO)4 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a 4-coordinate geometry to four C1+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.91 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.
DOI: 10.17188/1280591
title: Materials Data on Ni3TeMo2O11 (SG:12) 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: 10.17188/1280592
title: Materials Data on Ni3Mo2SeO11 (SG: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: 10.17188/1280593
title: Materials Data on Li5VP2O9 by Materials Project

description: Li5VO(PO4)2 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.07 Å) V–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi4V2 octahedra, corners with two equivalent OLi3P tetrahedra, and edges with two equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent OLi4V2 octahedra and corners with eight equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1280596
title: Materials Data on Fe5Te6(ClO9)2 by Materials Project

description: Fe5(TeO3)6Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.54 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.47 Å. There are one shorter (3.27 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are a spread of Te–Cl bond distances ranging from 3.01–3.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.80+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and two equivalent Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.57 Å) O–Cl bond lengths. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Te4+, six O2-, and two equivalent Cl1- atoms. There are one shorter (3.55 Å) and one longer (3.79 Å) Cl–Cl bond lengths.
DOI: 10.17188/1280598
title: Materials Data on RbCrF5 (SG:26) 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: 10.17188/1280599
title: Materials Data on PrCd by Materials Project

description: PrCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pr–Cd bond lengths are 3.36 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.