cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285310
title: Materials Data on YH2C4O9 by Materials Project

description: YC4H2O9 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YC4H2O9 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom.
DOI: 10.17188/1285311
title: Materials Data on BH11AuC4IN2 by Materials Project

description: AuB2H22(C2N)4AuI2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuB2H22(C2N)4 cluster and one AuI2 cluster. In the AuB2H22(C2N)4 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent C2- atoms. Both Au–C bond lengths are 1.99 Å. B3+ is bonded to two N3- and two H1+ atoms to form BH2N2 tetrahedra that share corners with three CH3N tetrahedra. There is one shorter (1.52 Å) and one longer (1.62 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three C2- atoms. In the second N3- site, N3- is bonded in a linear geometry to one B3+ and one C2- atom. There are eleven 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the AuI2 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent I1- atoms. Both Au–I bond lengths are 2.60 Å. I1- is bonded in a single-bond geometry to one Au1+ atom.
DOI: 10.17188/1285312
title: Materials Data on K2ZrCdH16(CO3)8 by Materials Project

description: K2ZrCdH16(CO3)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.87 Å) and four longer (2.92 Å) K–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.53 Å) Cd–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four 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 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 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one C3+ atom.
DOI: 10.17188/1285313
title: Materials Data on UH12C4SN2O9 by Materials Project

description: UNSO9N(CH3)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two UNSO9 ribbons oriented in the (0, 1, 0) direction. In each UNSO9 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1285314
title: Materials Data on NaAgO by Materials Project

description: NaAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.36 Å) and two longer (2.39 Å) Na–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. O2- is bonded to four equivalent Na1+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing ONa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°.
DOI: 10.17188/1285315
title: Materials Data on ZnH6C2(SO3)2 by Materials Project

description: ZnC2H6(SO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. 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 C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one C4+, and one H1+ atom.
DOI: 10.17188/1285316
title: Materials Data on K4H4PtC6S2(NO6)2 by Materials Project

description: K4PtC6H4S2(NO6)2 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 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one N3-, one S2-, and six O2- atoms. The K–N bond length is 3.14 Å. The K–S bond length is 3.53 Å. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Pt2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Pt–S bond lengths are 2.31 Å. Both Pt–O bond lengths are 2.05 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. 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 0.99 Å. S2- is bonded in a distorted water-like geometry to one K1+, one Pt2+, and one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms.
DOI: 10.17188/1285317
title: Materials Data on Rb2CuH4(C2O5)2 by Materials Project

description: Rb2CuH4(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (1.97 Å) and two longer (2.68 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are four 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 Rb1+ and one O2- atom. The H–O bond length is 0.99 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms.
DOI: 10.17188/1285320
title: Materials Data on BaH4(CO2)3 by Materials Project

description: BaH4(CO2)3 crystallizes in the tetragonal I-4 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 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four 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. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one C2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom.
DOI: 10.17188/1285321
title: Materials Data on ZnH16C6(N3O5)2 by Materials Project

description: ZnH4(C2O5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight guanidinium molecules and two ZnH4(C2O5)2 ribbons oriented in the (0, 0, 1) direction. In each ZnH4(C2O5)2 ribbon, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 0.99 Å. 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 (1.65 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom.
DOI: 10.17188/1285325
title: Materials Data on CdH6C4(S2O)2 by Materials Project

description: CdC4H6(S2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CdC4H6(S2O)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.66–2.95 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C1+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C1+ atom. O2- is bonded in a bent 120 degrees geometry to two C1+ atoms.