cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651863
title: Materials Data on Cs2B6NO2 by Materials Project

description: Cs2B6NO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to five B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.48–3.74 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 2-coordinate geometry to seven B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.51–3.66 Å. There are one shorter (3.24 Å) and one longer (3.32 Å) Cs–O bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to four B and one N atom. There are a spread of B–B bond distances ranging from 1.71–1.74 Å. The B–N bond length is 1.52 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the third B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. There is one shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. In the fourth B site, B is bonded in a 4-coordinate geometry to four B atoms. Both B–B bond lengths are 1.73 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. The B–B bond length is 1.70 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. N is bonded in a trigonal planar geometry to one B and two O atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.
DOI: 10.17188/1651864
title: Materials Data on HoO3 by Materials Project

description: HoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent O atoms to form a mixture of distorted face and corner-sharing HoO12 cuboctahedra. There are six shorter (2.33 Å) and six longer (2.63 Å) Ho–O bond lengths. O is bonded in a distorted see-saw-like geometry to four equivalent Ho atoms.
DOI: 10.17188/1651865
title: Materials Data on Ga4B2O9 by Materials Project

description: Ga4B2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four GaO6 octahedra and an edgeedge with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO5 trigonal bipyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.83–2.27 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO5 trigonal bipyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.84–2.23 Å. In the fourth Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom.
DOI: 10.17188/1651866
title: Materials Data on K4NiP6O25 by Materials Project

description: K4P6O19NiO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four NiO6 clusters and one K4P6O19 framework. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There is two shorter (1.82 Å) and four longer (1.84 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and edges with four KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom.
DOI: 10.17188/1651867
title: Materials Data on MgFe6Sb10(IO3)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: 10.17188/1651868
title: Materials Data on K4MgV6O16 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: 10.17188/1651869
title: Materials Data on GaSb3 by Materials Project

description: GaSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ga3+ is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms. All Ga–Sb bond lengths are 3.23 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a body-centered cubic geometry to four equivalent Ga3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.23 Å. In the second Sb1- site, Sb1- is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms.
DOI: 10.17188/1651870
title: Materials Data on Li3MnV3O8 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: 10.17188/1651871
title: Materials Data on K2Mn2P2O7F2 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: 10.17188/1651872
title: Materials Data on Sr2CaFe2Bi2O9 by Materials Project

description: Sr2CaFe2Bi2O9 crystallizes in the orthorhombic Cmme 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 2.52–3.09 Å. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 square pyramids. There are a spread of Ca–O bond distances ranging from 2.63–3.06 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share corners with five equivalent FeO6 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.69 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–3.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms.
DOI: 10.17188/1651873
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.90 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.94 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.04 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.21 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.13 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.36 Å. In the fifth Si site, Si is bonded to seven Mg atoms to form distorted corner-sharing SiMg7 pentagonal bipyramids. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1651874
title: Materials Data on Na2Th(MoO4)3 by Materials Project

description: Na2Th(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.65 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.46 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom.
DOI: 10.17188/1651875
title: Materials Data on CePrO4 by Materials Project

description: PrCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.47 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Pr2 tetrahedra.
DOI: 10.17188/1651876
title: Materials Data on MgCuN 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: 10.17188/1651877
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Bi–O bond lengths are 2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.31–2.56 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 trigonal pyramids.
DOI: 10.17188/1651878
title: Materials Data on NaV2O4 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: 10.17188/1651879
title: Materials Data on NaVCdO4 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: 10.17188/1651880
title: Materials Data on PbCO3 by Materials Project

description: PbCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.83 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one C4+ atom.
DOI: 10.17188/1651881
title: Materials Data on Li3Mn3CoO8 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: 10.17188/1651882
title: Materials Data on AlCuRh2 by Materials Project

description: Rh2CuAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CuAl ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cu and one Al atom. The Rh–Cu bond length is 2.42 Å. The Rh–Al bond length is 2.26 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms. Al is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1651883
title: Materials Data on TiCr3Te4 by Materials Project

description: TiCr3Te4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–Te bond lengths are 2.85 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.83 Å) and four longer (2.85 Å) Cr–Te bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.81–2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ti2+ and five Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four Cr2+ atoms.
DOI: 10.17188/1651885
title: Materials Data on NaMg2(SO4)3 by Materials Project

description: NaMg2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.56 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom.