cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705158
title: Materials Data on KLi2(RuO2)6 by Materials Project

description: KLi2(RuO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.59 Å) and six longer (2.88 Å) K–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–67°. All Li–O bond lengths are 2.19 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ru–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with three equivalent OKRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, an edgeedge with one OKRu3 tetrahedra, and edges with six OLi2Ru3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four equivalent OKRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, and edges with six OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded to one K1+ and three Ru+3.50+ atoms to form distorted OKRu3 tetrahedra that share corners with four equivalent OKRu3 tetrahedra, corners with seven OLi2Ru3 trigonal bipyramids, and an edgeedge with one OLi2Ru3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ru+3.50+ atoms.
DOI: 10.17188/1705159
title: Materials Data on Li3Cr3(PO4)4 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: 10.17188/1705161
title: Materials Data on BaVClO3 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: 10.17188/1705162
title: Materials Data on SrCa7Mn7CrO21 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: 10.17188/1705163
title: Materials Data on HoSiNi4 by Materials Project

description: HoNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.79–3.10 Å. All Ho–Si bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Si atoms to form NiHo4Si2Ni6 cuboctahedra that share corners with four equivalent SiHo4Ni8 cuboctahedra, corners with twelve equivalent NiHo4Si2Ni6 cuboctahedra, edges with four equivalent SiHo4Ni8 cuboctahedra, edges with six equivalent NiHo4Si2Ni6 cuboctahedra, faces with four equivalent SiHo4Ni8 cuboctahedra, and faces with six equivalent NiHo4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ho and eight Ni atoms to form distorted SiHo4Ni8 cuboctahedra that share corners with eight equivalent NiHo4Si2Ni6 cuboctahedra, corners with eight equivalent SiHo4Ni8 cuboctahedra, edges with two equivalent SiHo4Ni8 cuboctahedra, edges with eight equivalent NiHo4Si2Ni6 cuboctahedra, faces with two equivalent SiHo4Ni8 cuboctahedra, and faces with eight equivalent NiHo4Si2Ni6 cuboctahedra.
DOI: 10.17188/1705165
title: Materials Data on Al2(FeO3)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: 10.17188/1705166
title: Materials Data on Pm2AgOs by Materials Project

description: Pm2OsAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ag atoms. All Pm–Os bond lengths are 3.11 Å. All Pm–Ag bond lengths are 3.11 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1705167
title: Materials Data on Ba3La3(Cu3O7)2 by Materials Project

description: Ba3La3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.94 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.55 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the third La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.83 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.16 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1705168
title: Materials Data on CoPH3CO4 by Materials Project

description: CoCPH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two CoCPH3O4 sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with three equivalent PCO3 tetrahedra, and an edgeedge with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.73–2.20 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is one shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom.
DOI: 10.17188/1705169
title: Materials Data on Ba(CO3)2 by Materials Project

description: Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.43 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.
DOI: 10.17188/1705170
title: Materials Data on K2Re by Materials Project

description: K2Re crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are four shorter (3.75 Å) and one longer (3.87 Å) K–Re bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are a spread of K–Re bond distances ranging from 3.73–3.93 Å. In the third K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are two shorter (3.44 Å) and two longer (3.56 Å) K–Re bond lengths. In the fourth K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are a spread of K–Re bond distances ranging from 3.44–3.58 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 9-coordinate geometry to nine K atoms. In the second Re site, Re is bonded in a 9-coordinate geometry to nine K atoms.
DOI: 10.17188/1705172
title: Materials Data on Ba2V2CuClO7 by Materials Project

description: Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Both Ba–Cl bond lengths are 3.45 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Cu1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.03 Å. The Cu–Cl bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Cu1+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Cu1+ atom.
DOI: 10.17188/1705175
title: Materials Data on BaC6 by Materials Project

description: BaC6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent C+0.33- atoms to form edge-sharing BaC12 cuboctahedra. All Ba–C bond lengths are 3.05 Å. C+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three equivalent C+0.33- atoms. All C–C bond lengths are 1.45 Å.
DOI: 10.17188/1705176
title: Materials Data on Ti2Ni(PO4)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: 10.17188/1705177
title: Materials Data on ThV2SeO9 by Materials Project

description: ThV2SeO9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.60 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.97 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.
DOI: 10.17188/1705178
title: Materials Data on Ce9(SbO)5 by Materials Project

description: Ce9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.26 Å) and one longer (3.33 Å) Ce–Sb bond lengths. The Ce–O bond length is 2.33 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Ce–Sb bond distances ranging from 3.22–3.29 Å. The Ce–O bond length is 2.31 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.38 Å) and one longer (3.48 Å) Ce–Sb bond lengths. There are a spread of Ce–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Ce atoms to form distorted SbCe5 square pyramids that share corners with four equivalent OCe4 tetrahedra and a cornercorner with one OCe5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ce atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Ce atoms to form distorted OCe5 trigonal bipyramids that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. In the second O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, a cornercorner with one OCe5 trigonal bipyramid, an edgeedge with one OCe4 tetrahedra, and an edgeedge with one OCe5 trigonal bipyramid.
DOI: 10.17188/1705180
title: Materials Data on SmPdPb by Materials Project

description: SmPdPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded to six Pd and six equivalent Pb atoms to form a mixture of edge and face-sharing SmPd6Pb6 cuboctahedra. There are two shorter (3.34 Å) and four longer (3.35 Å) Sm–Pd bond lengths. There are four shorter (3.34 Å) and two longer (3.35 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.75 Å. Pb is bonded in a 9-coordinate geometry to six equivalent Sm and three Pd atoms.
DOI: 10.17188/1705181
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing MgCd6 cuboctahedra. All Mg–Cd bond lengths are 3.07 Å. Cd is bonded to six equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CdMg6 cuboctahedra.
DOI: 10.17188/1705182
title: Materials Data on Bi2Pd3Se2 by Materials Project

description: Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.
DOI: 10.17188/1705183
title: Materials Data on Li5Cr17(SiO16)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: 10.17188/1705184
title: Materials Data on CsHF2 by Materials Project

description: CsHF2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.17 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one H1+ atom.
DOI: 10.17188/1705185
title: Materials Data on Pr3Ni by Materials Project

description: Pr3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.83 Å) and one longer (2.95 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.85 Å) and one longer (2.97 Å) Pr–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Pr atoms.