cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751351
title: Materials Data on K2ZrSi3O10 by Materials Project

description: K2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.
DOI: 10.17188/1751352
title: Materials Data on CsK2CoO2 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: 10.17188/1751353
title: Materials Data on Ge3As by Materials Project

description: Ge3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ge and four equivalent As atoms. All Ge–Ge bond lengths are 2.93 Å. All Ge–As bond lengths are 2.93 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. As is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1751355
title: Materials Data on TlC by Materials Project

description: TlC is Tetraauricupride structured and crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one TlC sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded in a rectangular see-saw-like geometry to four equivalent C3- atoms. All Tl–C bond lengths are 2.43 Å. C3- is bonded in a rectangular see-saw-like geometry to four equivalent Tl3+ atoms.
DOI: 10.17188/1751356
title: Materials Data on Na3CoO3 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: 10.17188/1751357
title: Materials Data on Rb2SmAgCl6 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: 10.17188/1751358
title: Materials Data on Mn3V2O10 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: 10.17188/1751359
title: Materials Data on Ba2DyInTe5 by Materials Project

description: Ba2DyInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.95 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.00–3.31 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent DyTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.77–2.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with three equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted TeBa3Dy2 trigonal bipyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with six TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with two equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Dy3+, and one In3+ atom to form distorted TeBa3Dy2In octahedra that share corners with six TeBa4Dy square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with two equivalent TeBa3Dy2In octahedra, edges with three equivalent TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4Dy square pyramids, corners with four equivalent TeBa3Dy2 trigonal bipyramids, edges with four TeBa4Dy square pyramids, an edgeedge with one TeBa3Dy2 trigonal bipyramid, and a faceface with one TeBa3Dy2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ba2+, one Dy3+, and two equivalent In3+ atoms.
DOI: 10.17188/1751360
title: Materials Data on CeAl2Cu3 by Materials Project

description: CeCu3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Al atoms. All Ce–Cu bond lengths are 3.33 Å. All Ce–Al bond lengths are 3.07 Å. Cu is bonded to four equivalent Ce and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing CuCe4Al4 cuboctahedra. All Cu–Al bond lengths are 2.53 Å. Al is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cu atoms.
DOI: 10.17188/1751362
title: Materials Data on La3Mn4AgO12 by Materials Project

description: La3Mn4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.50+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1751363
title: Materials Data on In2GaHg by Materials Project

description: HgIn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgIn2Ga ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent In atoms. Both Hg–In bond lengths are 3.04 Å. In is bonded in a linear geometry to one Hg and one Ga atom. The In–Ga bond length is 2.73 Å. Ga is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1751366
title: Materials Data on Al2Si2O9 by Materials Project

description: Al2Si2O9 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Al2Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms.
DOI: 10.17188/1751367
title: Materials Data on Mn13Fe(SiO11)2 by Materials Project

description: Mn13Fe(SiO11)2 is Aluminum carbonitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.54+ sites. In the first Mn+2.54+ site, Mn+2.54+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.35 Å) Mn–O bond lengths. In the second Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.21 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn+2.54+ site, Mn+2.54+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the fourth Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are four shorter (1.92 Å) and two longer (2.42 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent MnO6 octahedra. All Fe–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.54+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to three Mn+2.54+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with eleven OMn4 tetrahedra and edges with three OMn3Fe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.54+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Mn+2.54+ atoms to form OMn4 tetrahedra that share corners with seven OMn3Fe tetrahedra and edges with three equivalent OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mn+2.54+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMn3Si tetrahedra.
DOI: 10.17188/1751368
title: Materials Data on Al4Fe2Si5O18 by Materials Project

description: Fe2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) Fe–O bond lengths. 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 two equivalent FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent FeO6 octahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1751369
title: Materials Data on Sr4N3 by Materials Project

description: Sr4N3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°.
DOI: 10.17188/1751370
title: Materials Data on Y2ZnCd by Materials Project

description: Y2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CdZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cd and one Zn atom. The Y–Cd bond length is 3.19 Å. The Y–Zn bond length is 3.00 Å. Cd is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1751371
title: Materials Data on Zr2Pt by Materials Project

description: Zr2Pt crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Zr–Pt bond lengths are 2.83 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.80 Å) and two longer (3.22 Å) Zr–Pt bond lengths. Pt is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1751372
title: Materials Data on La3Ni3Bi4 by Materials Project

description: La3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All La–Ni bond lengths are 3.05 Å. There are four shorter (3.39 Å) and four longer (3.51 Å) La–Bi bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.76 Å. Bi is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms.