cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729634
title: Materials Data on Nd2Mn3Cu9As7 by Materials Project

description: Nd2Mn3Cu9As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent As3- atoms to form distorted NdAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with twelve CuAs4 tetrahedra, and faces with two equivalent NdAs6 pentagonal pyramids. All Nd–As bond lengths are 3.07 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent As3- atoms to form distorted NdAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent MnAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent NdAs6 pentagonal pyramids. All Nd–As bond lengths are 3.04 Å. Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four NdAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with eight CuAs4 tetrahedra, an edgeedge with one NdAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with seven CuAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.58–2.79 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent NdAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three NdAs6 pentagonal pyramids, edges with two equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four NdAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, an edgeedge with one NdAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.44–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent NdAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, edges with three NdAs6 pentagonal pyramids, an edgeedge with one MnAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.53 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, two equivalent Mn2+, and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Nd3+, one Mn2+, and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1729635
title: Materials Data on In3Sn by Materials Project

description: In3Sn is Protactinium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to seven In and three equivalent Sn atoms. There are a spread of In–In bond distances ranging from 3.27–3.36 Å. There are two shorter (3.38 Å) and one longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded in a distorted q6 geometry to ten In atoms. All In–In bond lengths are 3.27 Å. Sn is bonded in a distorted q6 geometry to six equivalent In and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.27 Å.
DOI: 10.17188/1729636
title: Materials Data on SrU2(AsO10)2 by Materials Project

description: (SrU2As2O17)2(O2)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two trioxidane molecules and one SrU2As2O17 framework. In the SrU2As2O17 framework, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Sr atom.
DOI: 10.17188/1729637
title: Materials Data on CeCrO3 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: 10.17188/1729638
title: Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project

description: (RbCN)2(RbNaC4N4H6O3)2Mn2N crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four Mn2N clusters; four RbCN ribbons oriented in the (0, 0, 1) direction; and two RbNaC4N4H6O3 sheets oriented in the (0, 1, 0) direction. In each Mn2N cluster, Mn2+ is bonded in a single-bond geometry to one N3- atom. The Mn–N bond length is 1.87 Å. N3- is bonded in a linear geometry to two equivalent Mn2+ atoms. In each RbCN ribbon, Rb1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (2.97 Å) and one longer (3.20 Å) Rb–N bond lengths. C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. In each RbNaC4N4H6O3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent O2- atoms. There are two shorter (3.28 Å) and two longer (3.34 Å) Rb–N bond lengths. Both Rb–O bond lengths are 3.03 Å. Na1+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Na–N bond lengths are 2.49 Å. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. There are two inequivalent C+2.30+ sites. In the first C+2.30+ site, C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.30+ site, C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+2.30+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two H1+ atoms.
DOI: 10.17188/1729639
title: Materials Data on Bi(SO4)2 by Materials Project

description: Bi(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.38 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 three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom.
DOI: 10.17188/1729641
title: Materials Data on Ba4Cu3IO12 by Materials Project

description: Ba4Cu3O12I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent IO6 octahedra, and faces with six equivalent CuO6 octahedra. All Ba–O bond lengths are 2.89 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.17 Å) Cu–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Cu atoms to form distorted OBa4Cu2 octahedra that share corners with twenty-two OBa4Cu2 octahedra, edges with four equivalent OBa4CuI octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to four equivalent Ba, one Cu, and one I atom to form a mixture of distorted corner, edge, and face-sharing OBa4CuI octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729642
title: Materials Data on U2NiGe2Pd by Materials Project

description: U2PdNiGe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four equivalent Pd, two equivalent Ni, and six Ge atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) U–Pd bond lengths. There are one shorter (2.93 Å) and one longer (3.07 Å) U–Ni bond lengths. There are a spread of U–Ge bond distances ranging from 3.05–3.24 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent Pd, four equivalent Ni, and six Ge atoms. There are one shorter (2.99 Å) and one longer (3.10 Å) U–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.27 Å) U–Ni bond lengths. There are a spread of U–Ge bond distances ranging from 2.97–3.05 Å. Pd is bonded in a 10-coordinate geometry to six U and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.60–2.77 Å. Ni is bonded in a 10-coordinate geometry to six U and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.50–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six U, two equivalent Pd, and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six U, two equivalent Pd, and two equivalent Ni atoms.
DOI: 10.17188/1729644
title: Materials Data on HfSc3Si8 by Materials Project

description: Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.
DOI: 10.17188/1729645
title: Materials Data on HgBrCl by Materials Project

description: HgClBr is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromo(chloro)mercury molecules. Hg2+ is bonded in a linear geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.44 Å. The Hg–Cl bond length is 2.33 Å. Br1- is bonded in a single-bond geometry to one Hg2+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1729646
title: Materials Data on RbY(BH4)4 by Materials Project

description: RbY(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.22 Å. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.30–2.35 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the fourth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are sixteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1729647
title: Materials Data on V5Si3 by Materials Project

description: V5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six Si4- atoms to form VSi6 octahedra that share corners with six equivalent VSi6 octahedra, corners with sixteen equivalent VSi5 trigonal bipyramids, and faces with eight equivalent VSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–50°. There are four shorter (2.42 Å) and two longer (2.76 Å) V–Si bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to five Si4- atoms to form VSi5 trigonal bipyramids that share corners with four equivalent VSi6 octahedra, corners with twelve equivalent VSi5 trigonal bipyramids, edges with seven equivalent VSi5 trigonal bipyramids, faces with two equivalent VSi6 octahedra, and a faceface with one VSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of V–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten V+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight V+2.40+ and one Si4- atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1729648
title: Materials Data on FeSe2 by Materials Project

description: FeSe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Se+1.50- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Fe–Se bond lengths are 2.40 Å. Se+1.50- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1729649
title: Materials Data on AmH3 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: 10.17188/1729650
title: Materials Data on PrEuZn2 by Materials Project

description: EuPrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.21 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pr atoms.