cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740697
title: Materials Data on Mo2H2O7 by Materials Project

description: Mo2H2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo2H2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.78–2.32 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.
DOI: 10.17188/1740698
title: Materials Data on NaCa(PO2)3 by Materials Project

description: NaCa(PO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent CaO6 octahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with three equivalent NaO6 octahedra. All Ca–O bond lengths are 2.37 Å. P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom.
DOI: 10.17188/1740699
title: Materials Data on UV3O10 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: 10.17188/1740700
title: Materials Data on NaMnPCO7 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: 10.17188/1740701
title: Materials Data on NaV10O15 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: 10.17188/1740702
title: Materials Data on CaZn2(BrO)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: 10.17188/1740703
title: Materials Data on TbNiSn4 by Materials Project

description: TbNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.22–3.47 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Sn atoms. There are one shorter (3.09 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Ni, and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.
DOI: 10.17188/1740704
title: Materials Data on BeCr2O4 by Materials Project

description: BeCr2O4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent BeO4 tetrahedra, edges with four CrO6 octahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight CrO6 octahedra, corners with four equivalent BeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Cr3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Cr3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Cr3+ atoms.
DOI: 10.17188/1740705
title: Materials Data on Sm2Fe14C by Materials Project

description: Sm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.22 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.36 Å. The Sm–C bond length is 2.84 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the second Fe site, Fe is bonded to four Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Sm, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.80 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.75 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Sm, seven Fe, and one C atom. The Fe–Fe bond length is 2.58 Å. The Fe–C bond length is 2.00 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The Fe–Fe bond length is 2.41 Å. C is bonded in a 6-coordinate geometry to one Sm and six Fe atoms.
DOI: 10.17188/1740706
title: Materials Data on Fe4O5F3 by Materials Project

description: Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are one shorter (1.99 Å) and four longer (2.01 Å) Fe–O bond lengths. The Fe–F bond length is 2.31 Å. In the third Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Fe–O bond lengths are 1.91 Å. There are one shorter (2.17 Å) and one longer (2.27 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1740707
title: Materials Data on LiFePH2O5 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: 10.17188/1740708
title: Materials Data on Li4Mn3Fe(BO3)4 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: 10.17188/1740709
title: Materials Data on Th4AlGe by Materials Project

description: Th4AlGe is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to two equivalent Al and two equivalent Ge atoms. Both Th–Al bond lengths are 3.21 Å. Both Th–Ge bond lengths are 3.21 Å. Al is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.92 Å. Ge is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Al atoms.
DOI: 10.17188/1740710
title: Materials Data on Gd(GaFe)6 by Materials Project

description: GdFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.12 Å) and four longer (3.30 Å) Gd–Fe bond lengths. There are four shorter (2.99 Å) and four longer (3.22 Å) Gd–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, six Fe, and four equivalent Ga atoms to form distorted FeGd2Ga4Fe6 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with four equivalent FeGd2Ga6Fe4 cuboctahedra, edges with four equivalent GaGd2Ga6Fe4 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with ten FeGd2Ga4Fe6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to two equivalent Gd, four Fe, and six Ga atoms to form distorted FeGd2Ga6Fe4 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with two equivalent GaGd2Ga6Fe4 cuboctahedra, edges with five FeGd2Ga4Fe6 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with eleven FeGd2Ga4Fe6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Gd, four equivalent Fe, and six Ga atoms to form GaGd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaGd2Ga6Fe4 cuboctahedra, corners with twelve FeGd2Ga4Fe6 cuboctahedra, edges with eight FeGd2Ga4Fe6 cuboctahedra, faces with two equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with twelve FeGd2Ga4Fe6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Gd, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1740711
title: Materials Data on BaLa(FeO3)2 by Materials Project

description: BaLa(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.81 Å. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.81 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.99 Å. O is bonded to two equivalent Ba, two equivalent La, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1740712
title: Materials Data on Cs2SbAuI6 by Materials Project

description: Cs2AuSbI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.26 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.05 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing ICs4SbAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1740713
title: Materials Data on Tb5SbPt2 by Materials Project

description: Tb5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted TbSb2Pt4 octahedra that share corners with six equivalent TbSb2Pt4 octahedra, corners with sixteen equivalent TbSb2Pt3 trigonal bipyramids, and faces with eight equivalent TbSb2Pt3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pt bond lengths are 3.03 Å. Both Tb–Sb bond lengths are 3.43 Å. In the second Tb site, Tb is bonded to three equivalent Pt and two equivalent Sb atoms to form distorted TbSb2Pt3 trigonal bipyramids that share corners with four equivalent TbSb2Pt4 octahedra, corners with twelve equivalent TbSb2Pt3 trigonal bipyramids, edges with seven equivalent TbSb2Pt3 trigonal bipyramids, faces with two equivalent TbSb2Pt4 octahedra, and a faceface with one TbSb2Pt3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.95 Å) and two longer (2.99 Å) Tb–Pt bond lengths. Both Tb–Sb bond lengths are 3.31 Å. Pt is bonded in a 8-coordinate geometry to eight Tb atoms. Sb is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1740714
title: Materials Data on Ba3InHg10 by Materials Project

description: Ba3Hg10In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Hg atoms to form distorted face-sharing BaHg12 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.96 Å) Ba–Hg bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.78 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, three equivalent Hg, and one In atom. There are two shorter (3.05 Å) and one longer (3.14 Å) Hg–Hg bond lengths. The Hg–In bond length is 3.10 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ba and five Hg atoms. There are one shorter (2.93 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba, two equivalent Hg, and two equivalent In atoms. Both Hg–In bond lengths are 3.24 Å. In is bonded in a distorted body-centered cubic geometry to eight Hg atoms.
DOI: 10.17188/1740716
title: Materials Data on Li7Si2(NiO4)3 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: 10.17188/1740717
title: Materials Data on Fe5O8 by Materials Project

description: Fe5O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is three shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms.
DOI: 10.17188/1740718
title: Materials Data on Lu3(MnGa2)2 by Materials Project

description: Lu3(MnGa2)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.15 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. All Lu–Mn bond lengths are 2.93 Å. There are a spread of Lu–Ga bond distances ranging from 2.86–3.13 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.12 Å. Mn is bonded in a 9-coordinate geometry to six Lu and three Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Mn–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three Lu and six Ga atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms.