cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284933
title: Materials Data on ReSbH4O7 by Materials Project

description: ReSb(HO3)2H2O crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight water molecules and four ReSb(HO3)2 ribbons oriented in the (1, 0, 0) direction. In each ReSb(HO3)2 ribbon, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.78 Å) Re–O bond length. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.50 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sb3+ and two H1+ atoms.
DOI: 10.17188/1284935
title: Materials Data on K2ZnH4 by Materials Project

description: K2ZnH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of K–H bond distances ranging from 2.83–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of K–H bond distances ranging from 2.75–2.86 Å. Zn2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Zn–H bond distances ranging from 1.65–1.67 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three K1+ and one Zn2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two K1+ and one Zn2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four K1+ and one Zn2+ atom.
DOI: 10.17188/1284936
title: Materials Data on SiPt by Materials Project

description: PtSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing PtSi6 pentagonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.67 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pt4+ atoms.
DOI: 10.17188/1284937
title: Materials Data on Rb2SiAs2 by Materials Project

description: Rb2SiAs2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are a spread of Rb–As bond distances ranging from 3.56–3.82 Å. Si4+ is bonded to four equivalent As3- atoms to form distorted edge-sharing SiAs4 tetrahedra. All Si–As bond lengths are 2.41 Å. As3- is bonded in a 2-coordinate geometry to six equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1284938
title: Materials Data on Mo(PO3)5 by Materials Project

description: Mo(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo(PO3)5 sheet oriented in the (1, 0, 0) direction. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.11 Å. There are five 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 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1284939
title: Materials Data on Na3P2H4O7 by Materials Project

description: Na3P2H4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P+4.50+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P+4.50+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one P+4.50+ atom to form a mixture of distorted corner and edge-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H+0.50+ atoms.
DOI: 10.17188/1284940
title: Materials Data on CaRe2H6C(NO5)2 by Materials Project

description: CaRe2CH6(NO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaRe2CH6(NO5)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.58 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six 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- atom. 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. 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1284941
title: Materials Data on K2H4PtC6S6(N3O)2 by Materials Project

description: K2PtC6H4S6(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to six N3-, one H1+, and three equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.95–3.24 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.86–3.10 Å. Pt4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.42 Å) and four longer (2.44 Å) Pt–S bond lengths. 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 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 third 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent 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 K1+ and 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pt4+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pt4+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Pt4+ and one C4+ atom. O2- is bonded in a water-like geometry to three equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1284942
title: Materials Data on LiMg4H13Os2 by Materials Project

description: LiMg4Os2H13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.38- atoms. All Li–H bond lengths are 2.13 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to ten H+0.38- atoms. There are a spread of Mg–H bond distances ranging from 1.87–2.37 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H+0.38- atoms to form MgH12 cuboctahedra that share corners with six equivalent MgH12 cuboctahedra, faces with three equivalent MgH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. There are nine shorter (2.36 Å) and three longer (2.44 Å) Mg–H bond lengths. Os2- is bonded to six H+0.38- atoms to form OsH6 octahedra that share faces with four equivalent MgH12 cuboctahedra. All Os–H bond lengths are 1.70 Å. There are three inequivalent H+0.38- sites. In the first H+0.38- site, H+0.38- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.38- site, H+0.38- is bonded to four Mg2+ and one Os2- atom to form a mixture of edge, face, and corner-sharing HMg4Os square pyramids. In the third H+0.38- site, H+0.38- is bonded in a 5-coordinate geometry to one Li1+, three Mg2+, and one Os2- atom.
DOI: 10.17188/1284943
title: Materials Data on Ba2Zn(HO)6 by Materials Project

description: Ba2Zn(HO)6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ba2Zn(HO)6 sheet oriented in the (-1, 0, 2) direction. Ba2+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.50–2.79 Å. Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.57 Å) Zn–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Zn2+ atom.
DOI: 10.17188/1284945
title: Materials Data on K3ZrH2S(OF)5 by Materials Project

description: K3ZrH2S(OF)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–2.87 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. There are a spread of K–F bond distances ranging from 2.60–3.02 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.85–3.05 Å. There are a spread of K–F bond distances ranging from 2.79–3.06 Å. Zr4+ is bonded to two O2- and five F1- atoms to form distorted ZrO2F5 pentagonal bipyramids that share an edgeedge with one SO4 tetrahedra. There are one shorter (2.28 Å) and one longer (2.35 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.04–2.08 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one ZrO2F5 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr4+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom.
DOI: 10.17188/1284947
title: Materials Data on LaP2H2O9 by Materials Project

description: LaP2H2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one LaP2H2O7 sheet oriented in the (1, 0, 0) direction. In the LaP2H2O7 sheet, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.66 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. There is two shorter (1.51 Å) and one longer (1.72 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P atom. In the second H site, H is bonded in a single-bond geometry to one P atom. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted water-like geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent La and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one P atom.
DOI: 10.17188/1284948
title: Materials Data on Sb2H20(Cl4O3)3 by Materials Project

description: (SbCl6)2(H2O)5(H5O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight molecular hydrogen;dihydrate molecules, twenty water molecules, and eight SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.