cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712233
title: Materials Data on NbVCr by Materials Project

description: NbVCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and two longer (2.94 Å) Nb–V bond lengths. There are two shorter (2.91 Å) and four longer (2.95 Å) Nb–Cr bond lengths. V is bonded to six equivalent Nb, two equivalent V, and four equivalent Cr atoms to form VNb6V2Cr4 cuboctahedra that share corners with eight equivalent CrNb6V4Cr2 cuboctahedra, corners with ten equivalent VNb6V2Cr4 cuboctahedra, edges with six equivalent VNb6V2Cr4 cuboctahedra, faces with six equivalent VNb6V2Cr4 cuboctahedra, and faces with twelve equivalent CrNb6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.52 Å. All V–Cr bond lengths are 2.50 Å. Cr is bonded to six equivalent Nb, four equivalent V, and two equivalent Cr atoms to form CrNb6V4Cr2 cuboctahedra that share corners with eight equivalent VNb6V2Cr4 cuboctahedra, corners with ten equivalent CrNb6V4Cr2 cuboctahedra, edges with six equivalent CrNb6V4Cr2 cuboctahedra, faces with six equivalent CrNb6V4Cr2 cuboctahedra, and faces with twelve equivalent VNb6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å.
DOI: 10.17188/1712234
title: Materials Data on V4CrCuO12 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: 10.17188/1712236
title: Materials Data on U(CuSn)2 by Materials Project

description: UCu2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.38 Å) U–Cu bond lengths. There are four shorter (3.32 Å) and four longer (3.50 Å) U–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent U and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent U and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent U and five Cu atoms.
DOI: 10.17188/1712237
title: Materials Data on FeSnF6 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: 10.17188/1712238
title: Materials Data on Ca3V2O8 by Materials Project

description: Ca3(VO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ca–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one V5+ atom.
DOI: 10.17188/1712239
title: Materials Data on YZn2Ag by Materials Project

description: YAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAgZn2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 3.16 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.58 Å. Zn is bonded in a linear geometry to one Y and one Ag atom.
DOI: 10.17188/1712240
title: Materials Data on Ba2AgTe2F by Materials Project

description: Ba2AgTe2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba2AgTe2F ribbon oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted linear geometry to one Te2- and one F1- atom. The Ba–Te bond length is 3.27 Å. The Ba–F bond length is 2.45 Å. Ag1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Ag–Te bond lengths are 2.64 Å. Te2- is bonded in a linear geometry to one Ba2+ and one Ag1+ atom. F1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1712241
title: Materials Data on Pb(NCl3)2 by Materials Project

description: N2PbCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PbCl6 clusters. In each PbCl6 cluster, Pb4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pb–Cl bond lengths are 2.57 Å. Cl1- is bonded in a single-bond geometry to one Pb4+ atom.
DOI: 10.17188/1712242
title: Materials Data on NbNi2 by Materials Project

description: Ni2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Ni atoms. There are three shorter (2.90 Å) and one longer (3.03 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.74–2.84 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to six equivalent Nb and six Ni atoms to form a mixture of face, edge, and corner-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.43 Å) Ni–Ni bond lengths.
DOI: 10.17188/1712243
title: Materials Data on LiCr2O4 by Materials Project

description: LiCr2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.16 Å) and two longer (2.21 Å) Li–O bond lengths. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms.
DOI: 10.17188/1712244
title: Materials Data on PmCu2Si by Materials Project

description: PmCu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Si atoms. All Pm–Cu bond lengths are 2.80 Å. All Pm–Si bond lengths are 3.23 Å. Cu is bonded to four equivalent Pm and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuPm4Si4 tetrahedra. All Cu–Si bond lengths are 2.80 Å. Si is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Cu atoms.
DOI: 10.17188/1712245
title: Materials Data on TmAlO3 by Materials Project

description: TmAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form distorted TmO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.23 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent TmO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.83 Å) and three longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OTm3Al tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1712246
title: Materials Data on Sr2MnCO3F5 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: 10.17188/1712247
title: Materials Data on Cu2I4N2O by Materials Project

description: (Cu2NOI4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu2NOI4 framework. In the Cu2NOI4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. N1+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.70 Å) and one longer (2.92 Å) N–I bond lengths. O2- is bonded in a single-bond geometry to one N1+ and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.49 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom.
DOI: 10.17188/1712249
title: Materials Data on K2H4IO5 by Materials Project

description: K2H4O5I crystallizes in the triclinic P-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 one H and five O atoms. The K–H bond length is 2.69 Å. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K site, K is bonded in a 8-coordinate geometry to five H and three O atoms. There are a spread of K–H bond distances ranging from 2.67–2.93 Å. There are a spread of K–O bond distances ranging from 2.64–2.74 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one H atom. The H–H bond length is 0.76 Å. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent K atoms. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K, one H, and one I atom. The O–I bond length is 2.13 Å. In the second O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a single-bond geometry to one K, one H, and one I atom. The O–I bond length is 2.13 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.90 Å. I is bonded in a square pyramidal geometry to five O atoms.
DOI: 10.17188/1712250
title: Materials Data on Sr3LiBiO6 by Materials Project

description: LiSr3BiO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.52 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.05 Å. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.14 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom.
DOI: 10.17188/1712251
title: Materials Data on ThSiS by Materials Project

description: ThSiS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the fourth Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.
DOI: 10.17188/1712252
title: Materials Data on Ta4Co2C by Materials Project

description: Ta4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.51 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.18 Å. Co is bonded in a 12-coordinate geometry to nine Ta and three equivalent Co atoms. All Co–Co bond lengths are 2.70 Å. C is bonded to six equivalent Ta atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1712253
title: Materials Data on Y2TlZn by Materials Project

description: Y2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Y–Zn bond lengths are 3.20 Å. All Y–Tl bond lengths are 3.20 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1712254
title: Materials Data on K2(NbS2)3 by Materials Project

description: K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids.
DOI: 10.17188/1712255
title: Materials Data on Na4BrN3 by Materials Project

description: Na4N3Br crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Na4N3 framework. In the Na4N3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.41 Å) and two longer (2.91 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (2.33 Å) and one longer (2.49 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.90 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms.
DOI: 10.17188/1712256
title: Materials Data on LiY2Cd by Materials Project

description: LiY2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Cd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.18 Å. Y is bonded in a linear geometry to one Li and one Cd atom. The Y–Cd bond length is 3.08 Å. Cd is bonded in a linear geometry to two equivalent Y atoms.