cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743186
title: Materials Data on SnH7C3NO5F by Materials Project

description: CH3NH2SnC2O4FH2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methylammonium molecules; two water molecules; and two SnC2O4F ribbons oriented in the (1, 0, 0) direction. In each SnC2O4F ribbon, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.21–2.66 Å. The Sn–F bond length is 2.11 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 C+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C+1.67+ atom. F1- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1743187
title: Materials Data on Li3VF5 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: 10.17188/1743188
title: Materials Data on LiCrPO4 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: 10.17188/1743189
title: Materials Data on Li(FeO2)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: 10.17188/1743190
title: Materials Data on MoH8(S2N)2 by Materials Project

description: (NH4)2MoS4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 4sm molecules and eight ammonium molecules.
DOI: 10.17188/1743191
title: Materials Data on Sm3W(ClO2)3 by Materials Project

description: Sm3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.62 Å. There are a spread of Sm–Cl bond distances ranging from 2.93–3.02 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Sm3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OSm3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.
DOI: 10.17188/1743192
title: Materials Data on Nd4PClO8 by Materials Project

description: Nd4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. The Nd–Cl bond length is 3.31 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. The Nd–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.00 Å) and one longer (3.53 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.01 Å) and one longer (3.54 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Nd3+ and six O2- atoms.
DOI: 10.17188/1743195
title: Materials Data on Li17(Co4O9)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: 10.17188/1743196
title: Materials Data on PrNi3 by Materials Project

description: PrNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.22 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.90–3.19 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pr and six equivalent Ni atoms to form NiPr6Ni6 cuboctahedra that share corners with twelve equivalent NiPr5Ni7 cuboctahedra, edges with six equivalent NiPr6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Pr and seven Ni atoms to form NiPr5Ni7 cuboctahedra that share corners with seventeen NiPr6Ni6 cuboctahedra, edges with eight equivalent NiPr5Ni7 cuboctahedra, and faces with fourteen NiPr6Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths.
DOI: 10.17188/1743197
title: Materials Data on La5Sn3 by Materials Project

description: La5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.43 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of La–Sn bond distances ranging from 3.27–3.73 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1743199
title: Materials Data on NaEuAu2 by Materials Project

description: NaEuAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Na–Au bond lengths are 3.19 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.19 Å. Au is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Eu atoms.
DOI: 10.17188/1743200
title: Materials Data on SiPb3 by Materials Project

description: (Pb)3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six lead molecules and two silicon molecules.
DOI: 10.17188/1743201
title: Materials Data on DyVO2 by Materials Project

description: DyVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy is bonded to six equivalent O atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.33 Å. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Dy and two equivalent V atoms to form a mixture of distorted edge and corner-sharing ODy3V2 trigonal bipyramids.
DOI: 10.17188/1743202
title: Materials Data on BaLuCo4O7 by Materials Project

description: BaLuCo4O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms.
DOI: 10.17188/1743203
title: Materials Data on Nd2MnCrO6 by Materials Project

description: Nd2CrMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Cr4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Cr4+, and one Mn2+ atom to form distorted corner-sharing ONd2MnCr tetrahedra.
DOI: 10.17188/1743204
title: Materials Data on Pr2S3O20 by Materials Project

description: Pr2S3O16(O2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Pr2S3O16 framework. In the Pr2S3O16 framework, there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.53 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the third O site, O is bonded in a linear geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a linear geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the eighth O site, O is bonded in a linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Pr atom.
DOI: 10.17188/1743205
title: Materials Data on ZrHg3(SBr3)2 by Materials Project

description: ZrHg3(SBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share corners with four equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–Br bond distances ranging from 2.63–2.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with four equivalent ZrBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Hg–S bond lengths are 2.50 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Hg–Br bond lengths. S2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr4+ and two Hg2+ atoms.
DOI: 10.17188/1743206
title: Materials Data on Sr4GeN4 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: 10.17188/1743207
title: Materials Data on LaO3 by Materials Project

description: LaO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.51 Å) and six longer (2.56 Å) La–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms.
DOI: 10.17188/1743208
title: Materials Data on GeAs3 by Materials Project

description: GeAs(As)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction and three GeAs sheets oriented in the (0, 0, 1) direction. In each As sheet, there are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a distorted T-shaped geometry to three equivalent As+1.33- atoms. All As–As bond lengths are 2.56 Å. In the second As+1.33- site, As+1.33- is bonded in a 3-coordinate geometry to three equivalent As+1.33- atoms. In each GeAs sheet, Ge4+ is bonded in a 3-coordinate geometry to three equivalent As+1.33- atoms. All Ge–As bond lengths are 2.48 Å. As+1.33- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1743209
title: Materials Data on PrSBr by Materials Project

description: PrSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing PrS4Br3 pentagonal bipyramids. All Pr–S bond lengths are 2.85 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.21 Å. S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1743210
title: Materials Data on RbTi3Si2P6O25 by Materials Project

description: RbTi3Si2P6O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.18 Å. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom.
DOI: 10.17188/1743212
title: Materials Data on Pr3Er by Materials Project

description: ErPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pr atoms to form ErPr12 cuboctahedra that share corners with four equivalent ErPr12 cuboctahedra, corners with eight equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen equivalent PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and eight longer (3.68 Å) Er–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Er and eight Pr atoms to form PrPr8Er4 cuboctahedra that share corners with twelve equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Er and eight equivalent Pr atoms to form PrPr8Er4 cuboctahedra that share corners with four equivalent PrPr8Er4 cuboctahedra, corners with eight equivalent ErPr12 cuboctahedra, edges with twenty-four PrPr8Er4 cuboctahedra, faces with six equivalent ErPr12 cuboctahedra, and faces with twelve PrPr8Er4 cuboctahedra.