cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287531
title: Materials Data on K2B6H5NO2 by Materials Project

description: K2B5NH4O2BH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two boranediylradical molecules and one K2B5NH4O2 sheet oriented in the (0, 0, 1) direction. In the K2B5NH4O2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four H1+ and four O2- atoms to form distorted edge-sharing KH4O4 hexagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.88 Å) K–H bond lengths. All K–O bond lengths are 2.94 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.50 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to one B and two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom.
DOI: 10.17188/1287532
title: Materials Data on Hf3Zn3C by Materials Project

description: Hf3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.89 Å) and four longer (3.12 Å) Hf–Zn bond lengths. Both Hf–C bond lengths are 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent CHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent CHf6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.61 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent CHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent CHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1287533
title: Materials Data on Hf3Zn3N by Materials Project

description: Hf3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.86 Å) and four longer (3.13 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent NHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent NHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent NHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1287534
title: Materials Data on Zr3Zn3N by Materials Project

description: Zr3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.92 Å) and four longer (3.16 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.28 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.63 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent NZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. N is bonded to six equivalent Zr atoms to form NZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent NZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1287535
title: Materials Data on CaZn2H12(BrO)6 by Materials Project

description: Ca(H2O)6(ZnBr3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Ca(H2O)6 clusters and four ZnBr3 clusters. In each Ca(H2O)6 cluster, Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ca–O bond lengths. There are six 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 0.98 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. In the fourth 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 fifth 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 sixth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each ZnBr3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.39–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.40–2.51 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.
DOI: 10.17188/1287536
title: Materials Data on CuH20S2(NO7)2 by Materials Project

description: Cu(H5O3)2(NH4)2H2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four hydrogen molecules, four sulfuric acid molecules, and two Cu(H5O3)2 clusters. In each Cu(H5O3)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.37 Å. There are five 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 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.
DOI: 10.17188/1287537
title: Materials Data on Na2Si(H3O2)6 by Materials Project

description: Na2Si(H3O2)6 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. There are nine 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1287538
title: Materials Data on K2Zn(H2N)4 by Materials Project

description: K2Zn(NH2)4 crystallizes in the triclinic P-1 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 N3- and seven H1+ atoms. There are a spread of K–N bond distances ranging from 2.84–3.08 Å. There are a spread of K–H bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.85–3.04 Å. There are one shorter (2.82 Å) and one longer (2.99 Å) K–H bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to three K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to two K1+, one Zn2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom.
DOI: 10.17188/1287539
title: Materials Data on Hg4HN3O10 by Materials Project

description: HgNO3Hg3N2HO7 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of eight nitrooxymercury molecules and four Hg3N2HO7 ribbons oriented in the (1, 0, 0) direction. In each Hg3N2HO7 ribbon, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.
DOI: 10.17188/1287540
title: Materials Data on TeP4H26(NO5)4 by Materials Project

description: (NH4)2P4H18Te(NO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one P4H18Te(NO10)2 sheet oriented in the (1, 0, 0) direction. In the P4H18Te(NO10)2 sheet, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth 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 (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1287541
title: Materials Data on NaCaAlH2OF6 by Materials Project

description: NaCaAlH2OF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Ca–O bond lengths are 2.54 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Ca–O bond lengths are 2.50 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.39 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.87 Å. There are two 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 0.98 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. O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom.
DOI: 10.17188/1287578
title: Materials Data on Ag2H12S(NO)4 by Materials Project

description: (Ag(NH3)2)2SO4 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two sulfuric acid molecules and four Ag(NH3)2 clusters. In each Ag(NH3)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N1- atoms. Both Ag–N bond lengths are 2.14 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.