cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202106
title: Materials Data on CuN3 by Materials Project

description: CuN3 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight CuN3 ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a linear geometry to two equivalent N+0.33- atoms. Both Cu–N bond lengths are 1.84 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1202107
title: Materials Data on TmAg by Materials Project

description: TmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.11 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1202108
title: Materials Data on Zr3(Cu2Si3)2 by Materials Project

description: Zr3Cu4Si6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si+2.67- atoms. All Zr–Si bond lengths are 2.88 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si+2.67- atoms. There are four shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Cu1+ is bonded to four Si+2.67- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Cu–Si bond lengths. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si+2.67- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Cu1+, and one Si+2.67- atom. The Si–Si bond length is 2.30 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1202109
title: Materials Data on CI4 by Materials Project

description: CI4 is Iron carbide-like structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two periodomethane molecules. C4+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All C–I bond lengths are 2.18 Å. I1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1202111
title: Materials Data on YCu5 by Materials Project

description: Cu5Y crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.24 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four equivalent Y and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuY4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å.
DOI: 10.17188/1202112
title: Materials Data on K2CdN12 by Materials Project

description: K2CdN12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of K–N bond distances ranging from 2.85–3.37 Å. Cd2+ is bonded to six N+0.33- atoms to form edge-sharing CdN6 octahedra. There are two shorter (2.35 Å) and four longer (2.44 Å) Cd–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cd2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent K1+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N+0.33- atom.
DOI: 10.17188/1202113
title: Materials Data on AcCl3 by Materials Project

description: AcCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ac3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. All Ac–Cl bond lengths are 3.05 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ac3+ atoms.
DOI: 10.17188/1202114
title: Materials Data on AcBr3 by Materials Project

description: AcBr3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ac3+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are six shorter (3.21 Å) and three longer (3.26 Å) Ac–Br bond lengths. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent Ac3+ atoms.
DOI: 10.17188/1202115
title: Materials Data on PuBr3 by Materials Project

description: PuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuBr3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pu–Br bond distances ranging from 2.88–3.16 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.
DOI: 10.17188/1202116
title: Materials Data on NdBr3 by Materials Project

description: NdBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdBr3 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.92–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1202117
title: Materials Data on SmBr3 by Materials Project

description: SmBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SmBr3 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.88–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sm3+ atoms.
DOI: 10.17188/1202118
title: Materials Data on PuI3 by Materials Project

description: PuI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuI3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pu–I bond distances ranging from 3.11–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.
DOI: 10.17188/1202119
title: Materials Data on LaI3 by Materials Project

description: LaI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaI3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.
DOI: 10.17188/1202121
title: Materials Data on U(OF)2 by Materials Project

description: UO2F2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three UO2F2 sheets oriented in the (0, 0, 1) direction. U6+ is bonded to two equivalent O2- and six equivalent F1- atoms to form distorted edge-sharing UO2F6 hexagonal bipyramids. Both U–O bond lengths are 1.78 Å. All U–F bond lengths are 2.45 Å. O2- is bonded in a single-bond geometry to one U6+ atom. F1- is bonded in a trigonal planar geometry to three equivalent U6+ atoms.
DOI: 10.17188/1202122
title: Materials Data on PuClO by Materials Project

description: PuOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pu–O bond lengths are 2.32 Å. There are four shorter (3.13 Å) and one longer (3.16 Å) Pu–Cl bond lengths. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of corner and edge-sharing OPu4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Pu3+ atoms.
DOI: 10.17188/1202123
title: Materials Data on PuBrO by Materials Project

description: PuOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PuOBr sheet oriented in the (0, 0, 1) direction. Pu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pu–O bond lengths are 2.30 Å. All Pu–Br bond lengths are 3.23 Å. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of corner and edge-sharing OPu4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Pu3+ atoms.
DOI: 10.17188/1202124
title: Materials Data on PrClO by Materials Project

description: PrOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pr–O bond lengths are 2.38 Å. There are one shorter (3.12 Å) and four longer (3.21 Å) Pr–Cl bond lengths. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Pr3+ atoms.
DOI: 10.17188/1202125
title: Materials Data on YClO by Materials Project

description: YOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Y–O bond lengths are 2.26 Å. There are four shorter (3.10 Å) and one longer (3.11 Å) Y–Cl bond lengths. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms.
DOI: 10.17188/1202126
title: Materials Data on Np(OF)2 by Materials Project

description: Np(OF)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Np(OF)2 sheets oriented in the (0, 0, 1) direction. Np6+ is bonded to two equivalent O2- and six equivalent F1- atoms to form distorted edge-sharing NpO2F6 hexagonal bipyramids. Both Np–O bond lengths are 1.77 Å. All Np–F bond lengths are 2.44 Å. O2- is bonded in a single-bond geometry to one Np6+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Np6+ atoms.
DOI: 10.17188/1202127
title: Materials Data on BrF5 by Materials Project

description: BrF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four BrF5 clusters. Br5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Br–F bond distances ranging from 1.75–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.
DOI: 10.17188/1202128
title: Materials Data on IF7 by Materials Project

description: IF7 is Indium structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four IF7 clusters. I is bonded in a pentagonal bipyramidal geometry to seven F atoms. There is two shorter (1.85 Å) and five longer (1.90 Å) I–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1202129
title: Materials Data on CBrN by Materials Project

description: BrCN is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one C4+ atom.
DOI: 10.17188/1202130
title: Materials Data on B2H5 by Materials Project

description: B2H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2H5 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a distorted tetrahedral geometry to four H atoms. There is two shorter (1.20 Å) and two longer (1.41 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.27 Å) B–H bond length. In the third B site, B is bonded in a distorted tetrahedral geometry to four H atoms. There is two shorter (1.20 Å) and two longer (1.41 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.27 Å) B–H bond length. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in an L-shaped geometry to two B atoms.
DOI: 10.17188/1202131
title: Materials Data on HgBrO3 by Materials Project

description: HgO3Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HgO3Br clusters. Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg1+ and one Br5+ atom. The O–Br bond length is 1.75 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1202132
title: Materials Data on H2SeO3 by Materials Project

description: H2SeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two H2SeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom.
DOI: 10.17188/1202133
title: Materials Data on Ca3Al2Ge3 by Materials Project

description: Ca3Al2Ge3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to five Al and six Ge atoms. There are a spread of Ca–Al bond distances ranging from 3.07–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.07–3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to three Al and five Ge atoms. There are two shorter (3.28 Å) and one longer (3.42 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.02–3.48 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to three Al and six Ge atoms. There are one shorter (3.18 Å) and two longer (3.46 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.01–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to five Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.79 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.61–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ca and three Al atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to five Ca and three Al atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Al atoms.
DOI: 10.17188/1202134
title: Materials Data on KNb3O8 by Materials Project

description: KNb3O8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted face-sharing KO6 pentagonal pyramids. There are four shorter (2.80 Å) and two longer (2.96 Å) K–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom.
DOI: 10.17188/1202135
title: Materials Data on K5CuSb2 by Materials Project

description: K5CuSb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eight K1+ and six equivalent Sb3- atoms. There are six shorter (3.74 Å) and two longer (3.84 Å) K–K bond lengths. All K–Sb bond lengths are 4.11 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three equivalent Sb3- atoms. All K–Sb bond lengths are 3.82 Å. In the third K1+ site, K1+ is bonded to three equivalent K1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KK3Sb4 tetrahedra. There are three shorter (3.55 Å) and one longer (3.64 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.51 Å. Sb3- is bonded in a 8-coordinate geometry to ten K1+ and one Cu1+ atom.
DOI: 10.17188/1202136
title: Materials Data on Ce by Materials Project

description: Ce is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Ce atoms to form a mixture of edge, face, and corner-sharing CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å.
DOI: 10.17188/1202137
title: Materials Data on PuC by Materials Project

description: PuC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–C bond lengths are 2.49 Å. C4- is bonded to six equivalent Pu4+ atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202138
title: Materials Data on USi3 by Materials Project

description: USi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U4+ is bonded to twelve equivalent Si+1.33- atoms to form a mixture of face and corner-sharing USi12 cuboctahedra. All U–Si bond lengths are 2.85 Å. Si+1.33- is bonded in a distorted square co-planar geometry to four equivalent U4+ atoms.