cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696462
title: Materials Data on PaCd by Materials Project

description: PaCd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Cd atoms to form PaPa6Cd6 cuboctahedra that share corners with eighteen equivalent PaPa6Cd6 cuboctahedra, edges with six equivalent PaPa6Cd6 cuboctahedra, edges with twelve equivalent CdPa6Cd6 cuboctahedra, faces with eight equivalent PaPa6Cd6 cuboctahedra, and faces with twelve equivalent CdPa6Cd6 cuboctahedra. All Pa–Pa bond lengths are 3.12 Å. All Pa–Cd bond lengths are 3.40 Å. Cd is bonded to six equivalent Pa and six equivalent Cd atoms to form CdPa6Cd6 cuboctahedra that share corners with eighteen equivalent CdPa6Cd6 cuboctahedra, edges with six equivalent CdPa6Cd6 cuboctahedra, edges with twelve equivalent PaPa6Cd6 cuboctahedra, faces with eight equivalent CdPa6Cd6 cuboctahedra, and faces with twelve equivalent PaPa6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1696463
title: Materials Data on LiCo(SiO3)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: 10.17188/1696464
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1696465
title: Materials Data on Co2Se2N10Cl2O11 by Materials Project

description: (CoN3)4(N2)4(SeO2)4(O2)5(ClO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight azanide;cobalt(3+) molecules, eight hypochlorous acid molecules, eight nitrogen molecules, four O2 clusters, and eight SeO2 clusters. In each O2 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.63 Å. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms. In each SeO2 cluster, Se2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Se–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1696466
title: Materials Data on Mn3(O2F)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: 10.17188/1696467
title: Materials Data on YLuCr2O8 by Materials Project

description: LuYCr2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.40 Å) Lu–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom.
DOI: 10.17188/1696468
title: Materials Data on Ba4Tl4Cu2O11 by Materials Project

description: Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.98 Å) and one longer (2.71 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.98 Å) and one longer (2.74 Å) Cu–O bond lengths. There are four inequivalent Tl+2.50+ sites. In the first Tl+2.50+ site, Tl+2.50+ is bonded to five O2- atoms to form distorted corner-sharing TlO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.16–3.08 Å. In the second Tl+2.50+ site, Tl+2.50+ is bonded in a distorted T-shaped geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–3.21 Å. In the third Tl+2.50+ site, Tl+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.80 Å. In the fourth Tl+2.50+ site, Tl+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Tl+2.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl+2.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Tl+2.50+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and four Tl+2.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl+2.50+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl+2.50+ atoms.
DOI: 10.17188/1696469
title: Materials Data on UAl7GaFe4 by Materials Project

description: UFe4GaAl7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Fe, one Ga, and eleven Al atoms. There are a spread of U–Fe bond distances ranging from 3.11–3.17 Å. The U–Ga bond length is 3.09 Å. There are a spread of U–Al bond distances ranging from 3.10–3.37 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two Fe, one Ga, and seven Al atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.92 Å. There are a spread of Fe–Al bond distances ranging from 2.56–2.90 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, two equivalent Ga, and six Al atoms. Both Fe–Ga bond lengths are 2.87 Å. There are four shorter (2.57 Å) and two longer (2.88 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. There are a spread of Fe–Al bond distances ranging from 2.55–2.86 Å. Ga is bonded in a 1-coordinate geometry to one U, four Fe, and nine Al atoms. There are a spread of Ga–Al bond distances ranging from 2.52–3.15 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four Fe, one Ga, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.70 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, four Fe, two equivalent Ga, and five Al atoms. The Al–Al bond length is 2.54 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to one U, four Fe, one Ga, and four equivalent Al atoms.
DOI: 10.17188/1696470
title: Materials Data on CsH by Materials Project

description: HCs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing CsH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.22 Å. H1- is bonded to six equivalent Cs1+ atoms to form a mixture of corner and edge-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696471
title: Materials Data on NaLu(ReO5)4 by Materials Project

description: NaLu(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.65 Å) Na–O bond lengths. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.23 Å) and four longer (2.36 Å) Lu–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Lu atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Re atom.
DOI: 10.17188/1696472
title: Materials Data on BaNpO4 by Materials Project

description: BaNpO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Np–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Np6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms.
DOI: 10.17188/1696473
title: Materials Data on NaTl2 by Materials Project

description: NaTl2 is Calaverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na is bonded to six equivalent Tl atoms to form edge-sharing NaTl6 octahedra. All Na–Tl bond lengths are 3.19 Å. Tl is bonded in a 6-coordinate geometry to three equivalent Na atoms.
DOI: 10.17188/1696474
title: Materials Data on CaU2Si2O17 by Materials Project

description: (CaU2(SiO8)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one CaU2(SiO8)2 framework. In the CaU2(SiO8)2 framework, Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–3.02 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.87–2.51 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 three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.87 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one O atom. The O–O bond length is 1.28 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1696475
title: Materials Data on LaAs2Au by Materials Project

description: LaAuAs2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of La–As bond distances ranging from 3.07–3.29 Å. Au3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.81 Å) Au–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent La3+ and three equivalent As3- atoms. There are one shorter (2.55 Å) and two longer (2.97 Å) As–As bond lengths.
DOI: 10.17188/1696477
title: Materials Data on Nd8Sb2S15 by Materials Project

description: Nd8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.75–3.09 Å. In the second Nd3+ site, Nd3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.75–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.28 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.01 Å. Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ and one Sb3+ atom to form distorted SNd5Sb octahedra that share corners with two equivalent SNd5Sb octahedra, corners with two equivalent SNd4 tetrahedra, corners with two SNd4Sb trigonal bipyramids, edges with two SNd4Sb trigonal bipyramids, and faces with two SNd4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second S2- site, S2- is bonded to four Nd3+ and one Sb3+ atom to form distorted SNd4Sb trigonal bipyramids that share a cornercorner with one SNd5Sb octahedra, corners with three equivalent SNd5 trigonal bipyramids, an edgeedge with one SNd5Sb octahedra, an edgeedge with one SNd4 tetrahedra, an edgeedge with one SNd5 trigonal bipyramid, and a faceface with one SNd5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 tetrahedra that share corners with four equivalent SNd5Sb octahedra and edges with four SNd4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth S2- site, S2- is bonded to five Nd3+ atoms to form SNd5 trigonal bipyramids that share a cornercorner with one SNd5Sb octahedra, corners with five SNd4Sb trigonal bipyramids, an edgeedge with one SNd5Sb octahedra, an edgeedge with one SNd4 tetrahedra, an edgeedge with one SNd4Sb trigonal bipyramid, and a faceface with one SNd5Sb octahedra. The corner-sharing octahedral tilt angles are 37°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms.
DOI: 10.17188/1696479
title: Materials Data on MgAlAu2 by Materials Project

description: MgAu2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgAu2Al ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.63 Å. Au is bonded in a linear geometry to one Mg and one Al atom. The Au–Al bond length is 2.44 Å. Al is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1696480
title: Materials Data on WO3 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: 10.17188/1696481
title: Materials Data on PmSmRh2 by Materials Project

description: SmPmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 3.04 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.
DOI: 10.17188/1696483
title: Materials Data on Zr2InN by Materials Project

description: Zr2InN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent In and three equivalent N atoms. All Zr–In bond lengths are 3.12 Å. All Zr–N bond lengths are 2.29 Å. In is bonded to six equivalent Zr atoms to form distorted InZr6 cuboctahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent InZr6 cuboctahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 19°. N is bonded to six equivalent Zr atoms to form NZr6 octahedra that share corners with six equivalent InZr6 cuboctahedra, edges with six equivalent InZr6 cuboctahedra, and edges with six equivalent NZr6 octahedra.
DOI: 10.17188/1696484
title: Materials Data on Yb(Al5Os)2 by Materials Project

description: Yb(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Os and fourteen Al atoms. All Yb–Os bond lengths are 3.48 Å. There are a spread of Yb–Al bond distances ranging from 3.18–3.34 Å. Os is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Os, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Os, and three Al atoms. The Al–Al bond length is 2.63 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to one Yb, two equivalent Os, and four Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Os, and eight Al atoms. There are one shorter (2.75 Å) and two longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Os, and four Al atoms.