cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686927
title: Materials Data on La4Ga3FeO12 by Materials Project

description: La4FeGa3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.80 Å) La–O bond lengths. 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 2.41–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ga–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.
DOI: 10.17188/1686928
title: Materials Data on B3Ir2 by Materials Project

description: Ir2B3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six B3- atoms to form distorted edge-sharing IrB6 pentagonal pyramids. There are a spread of Ir–B bond distances ranging from 2.15–2.21 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Ir–B bond distances ranging from 2.13–2.57 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to four Ir+4.50+ and four B3- atoms. There are two shorter (2.04 Å) and two longer (2.25 Å) B–B bond lengths. In the second B3- site, B3- is bonded in a 7-coordinate geometry to four Ir+4.50+ and three B3- atoms. The B–B bond length is 1.89 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to six Ir+4.50+ and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å.
DOI: 10.17188/1686929
title: Materials Data on Sr3(SnAs2)2 by Materials Project

description: Sr3Sn2As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Sr–As bond distances ranging from 3.21–3.32 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Sr–As bond distances ranging from 3.22–3.36 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Sr–As bond distances ranging from 3.16–3.36 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.60–2.71 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.66–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing AsSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–88°. In the second As3- site, As3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of corner and edge-sharing AsSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the third As3- site, As3- is bonded to four Sr2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing AsSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 5–89°. In the fourth As3- site, As3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of corner and edge-sharing AsSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–88°.
DOI: 10.17188/1686930
title: Materials Data on Na3CaAl3Si3SO16 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: 10.17188/1686931
title: Materials Data on LiFe2OF3 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: 10.17188/1686932
title: Materials Data on UNiGe by Materials Project

description: UNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of U–Ni bond distances ranging from 2.81–3.22 Å. There are a spread of U–Ge bond distances ranging from 2.98–3.04 Å. Ni is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.46–2.64 Å. Ge is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Ni atoms.
DOI: 10.17188/1686933
title: Materials Data on BrN3 by Materials Project

description: BrN3 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen BrN3 clusters. there are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to two N+1.67- atoms. There is one shorter (1.15 Å) and one longer (1.24 Å) N–N bond length. In the second N+1.67- site, N+1.67- is bonded in a single-bond geometry to one N+1.67- atom. In the third N+1.67- site, N+1.67- is bonded in a water-like geometry to one N+1.67- and one Br5+ atom. The N–Br bond length is 1.92 Å. Br5+ is bonded in a single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1686935
title: Materials Data on CrN5Cl3 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: 10.17188/1686936
title: Materials Data on YAlPd2 by Materials Project

description: YPd2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Al ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.44 Å. Pd is bonded in a linear geometry to one Y and one Al atom. The Pd–Al bond length is 2.39 Å. Al is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1686937
title: Materials Data on Li4AlCr3O8 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: 10.17188/1686938
title: Materials Data on Na2Mo2As3O16 by Materials Project

description: Na2Mo2As3O16 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Mo2As3O16 sheet oriented in the (1, -1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.62 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.49 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.70–1.92 Å. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. In the third As site, As is bonded in a 3-coordinate geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.83–1.88 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Mo, and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Mo atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na and three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and one As atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two As atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Na atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1686939
title: Materials Data on ZrZn2Ge by Materials Project

description: ZrZn2Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight Zn and four equivalent Ge atoms to form ZrZn8Ge4 cuboctahedra that share corners with eight equivalent ZrZn8Ge4 cuboctahedra, edges with four equivalent ZrZn8Ge4 cuboctahedra, edges with eight equivalent ZnZr4Zn8 cuboctahedra, faces with four equivalent ZnZr4Zn8 cuboctahedra, and faces with five equivalent ZrZn8Ge4 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.95 Å) Zr–Zn bond lengths. All Zr–Ge bond lengths are 2.92 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with eight equivalent ZrZn8Ge4 cuboctahedra, faces with four equivalent ZrZn8Ge4 cuboctahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Zr atoms.
DOI: 10.17188/1686940
title: Materials Data on KPr3 by Materials Project

description: KPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Pr atoms to form a mixture of face and corner-sharing KPr12 cuboctahedra. There are six shorter (3.88 Å) and six longer (3.99 Å) K–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent K and eight Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.68–4.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent K and eight equivalent Pr atoms.
DOI: 10.17188/1686941
title: Materials Data on RbC2N3 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: 10.17188/1686942
title: Materials Data on H8C2N6O7 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: 10.17188/1686944
title: Materials Data on Eu(CuSn)2 by Materials Project

description: EuCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.33 Å) Eu–Cu bond lengths. All Eu–Sn bond lengths are 3.47 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Eu, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.68 Å. Sn is bonded in a 9-coordinate geometry to two equivalent Eu, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.05 Å.
DOI: 10.17188/1686945
title: Materials Data on KNa2MnF6 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: 10.17188/1686946
title: Materials Data on Hf2Se by Materials Project

description: Hf2Se crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hf2Se sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 3-coordinate geometry to three equivalent Se atoms. All Hf–Se bond lengths are 2.76 Å. Se is bonded to six equivalent Hf atoms to form distorted edge-sharing SeHf6 pentagonal pyramids.
DOI: 10.17188/1686947
title: Materials Data on ZrP2N3O8F by Materials Project

description: (ZrP2N2O8F)2N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four ammonia molecules and one ZrP2N2O8F sheet oriented in the (2, 0, -1) direction. In the ZrP2N2O8F sheet, Zr4+ is bonded to five O2- and one F1- atom to form ZrO5F octahedra that share corners with three equivalent PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. The Zr–F bond length is 1.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There is three shorter (1.51 Å) and one longer (1.82 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share corners with two equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.47–1.98 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.21 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1686948
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (3.05 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.77 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.91 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.64 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms.
DOI: 10.17188/1686949
title: Materials Data on CaMg6Nb by Materials Project

description: CaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgCa2Mg8Nb2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent MgCa2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.18–3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Nb atoms to form distorted MgCa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Nb2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgCa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.45 Å. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with eight equivalent MgCa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with four equivalent MgCa2Mg8Nb2 cuboctahedra.
DOI: 10.17188/1686950
title: Materials Data on Cr(PO3)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