cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744056
title: Materials Data on HfMg6AlO8 by Materials Project

description: MgHfO2Mg5AlO6 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Mg5AlO6 sheet oriented in the (0, 0, 1) direction and one MgHfO2 sheet oriented in the (0, 0, 1) direction. In the Mg5AlO6 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.28 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with five equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.09–2.29 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (2.09 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Al atom to form distorted OMg4Al square pyramids that share corners with five equivalent OMg4Al square pyramids, edges with four equivalent OMg4Al2 octahedra, and edges with four equivalent OMg5 square pyramids. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five equivalent OMg5 square pyramids, edges with four equivalent OMg4Al2 octahedra, and edges with four equivalent OMg4Al square pyramids. In the third O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with four equivalent OMg4Al2 octahedra, edges with four equivalent OMg4Al2 octahedra, and edges with eight OMg4Al square pyramids. The corner-sharing octahedral tilt angles are 0°. In the MgHfO2 sheet, Mg is bonded in a square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 2.09 Å. Hf is bonded in a square co-planar geometry to four equivalent O atoms. All Hf–O bond lengths are 2.09 Å. O is bonded in a square co-planar geometry to two equivalent Mg and two equivalent Hf atoms.
DOI: 10.17188/1744057
title: Materials Data on V6P7O24 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: 10.17188/1744058
title: Materials Data on AlNiRh2 by Materials Project

description: Rh2NiAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2NiAl ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Ni and one Al atom. The Rh–Ni bond length is 2.26 Å. The Rh–Al bond length is 2.31 Å. Ni is bonded in a linear geometry to two equivalent Rh atoms. Al is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1744059
title: Materials Data on Li2Mn(PO4)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: 10.17188/1744062
title: Materials Data on TiV4CoO12 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: 10.17188/1744063
title: Materials Data on Ga2HgTe4 by Materials Project

description: HgGa2Te4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with eight equivalent GaTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent GaTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1744064
title: Materials Data on Ca2LaMn2O7 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: 10.17188/1744065
title: Materials Data on Ga2O3 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: 10.17188/1744066
title: Materials Data on Na2InCuCl6 by Materials Project

description: Na2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Na–Cl bond lengths are 3.56 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1744067
title: Materials Data on EuAu3 by Materials Project

description: EuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.07 Å) and six longer (3.54 Å) Eu–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Eu3+ and four equivalent Au1- atoms to form a mixture of distorted edge, face, and corner-sharing AuEu4Au4 tetrahedra. All Au–Au bond lengths are 3.07 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Eu3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1744068
title: Materials Data on Ba7Ge6 by Materials Project

description: Ba7Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–4.08 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.81 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.90 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Ba and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two Ge atoms. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1744069
title: Materials Data on Li3RuN2 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: 10.17188/1744070
title: Materials Data on Y2PdRh by Materials Project

description: Y2RhPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhPd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Pd atom. The Y–Rh bond length is 2.45 Å. The Y–Pd bond length is 2.63 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Pd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1744071
title: Materials Data on Zr2MoIr by Materials Project

description: Zr2MoIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2MoIr ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Mo and one Ir atom. The Zr–Mo bond length is 2.32 Å. The Zr–Ir bond length is 2.35 Å. Mo is bonded in a linear geometry to two equivalent Zr atoms. Ir is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1744072
title: Materials Data on Cr8Ga3CuSe16 by Materials Project

description: Cr8CuGa3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.59 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–Se bond lengths are 2.51 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.51 Å) and two longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.75+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the third Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Cr+2.75+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids.
DOI: 10.17188/1744073
title: Materials Data on MgZnO2 by Materials Project

description: MgZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744074
title: Materials Data on DyN3O14 by Materials Project

description: Dy(NO4)3O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and two Dy(NO4)3 clusters. In each Dy(NO4)3 cluster, Dy is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.98 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the fourth O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Dy atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Dy and one O atom.
DOI: 10.17188/1744075
title: Materials Data on Mg6BiB by Materials Project

description: Mg6BBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one B, and two equivalent Bi atoms. Both Mg–Mg bond lengths are 2.99 Å. The Mg–B bond length is 2.50 Å. There are one shorter (3.35 Å) and one longer (3.40 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg, two equivalent B, and two equivalent Bi atoms. The Mg–Mg bond length is 3.12 Å. Both Mg–B bond lengths are 2.67 Å. Both Mg–Bi bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and two equivalent Bi atoms. Both Mg–B bond lengths are 2.43 Å. Both Mg–Bi bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.09 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Bi is bonded to twelve Mg atoms to form a mixture of corner and face-sharing BiMg12 cuboctahedra.
DOI: 10.17188/1744076
title: Materials Data on Ba5Nb3O3F20 by Materials Project

description: Ba5Nb3O3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent O and nine F atoms. There are one shorter (2.79 Å) and one longer (2.93 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.75–3.01 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.02 Å. In the third Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share edges with six equivalent NbOF6 pentagonal bipyramids and faces with two equivalent BaF12 cuboctahedra. There are six shorter (2.64 Å) and six longer (3.10 Å) Ba–F bond lengths. Nb is bonded to one O and six F atoms to form NbOF6 pentagonal bipyramids that share edges with two equivalent BaF12 cuboctahedra. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.04–2.14 Å. O is bonded in a distorted single-bond geometry to two equivalent Ba and one Nb atom. There are five inequivalent F sites. In the first F site, F is bonded to four Ba atoms to form a mixture of face and corner-sharing FBa4 tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to two Ba and one Nb atom. In the third F site, F is bonded in a 3-coordinate geometry to two Ba and one Nb atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Nb atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Nb atom.
DOI: 10.17188/1744077
title: Materials Data on K5MoC7N7O by Materials Project

description: MoK5C7N7O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one molybdenum molecule and one K5C7N7O framework. In the K5C7N7O framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and one O2- atom. The K–N bond length is 2.90 Å. The K–O bond length is 2.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.23 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.83–3.19 Å. The K–O bond length is 2.66 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.25 Å. The K–O bond length is 2.60 Å. There are seven inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+1.71+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. O2- is bonded in a trigonal non-coplanar geometry to three K1+ atoms.
DOI: 10.17188/1744078
title: Materials Data on LiFe2F7 by Materials Project

description: LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.84–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.
DOI: 10.17188/1744080
title: Materials Data on V18Cu20O57 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: 10.17188/1744081
title: Materials Data on FeSi2N3 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