cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199689
title: Materials Data on KHCO3 by Materials Project

description: KHCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.72–3.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one C4+, and one H1+ atom.
DOI: 10.17188/1199690
title: Materials Data on NaBeH3 by Materials Project

description: NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with eight equivalent BeH6 octahedra. All Na–H bond lengths are 2.36 Å. Be2+ is bonded to six equivalent H1- atoms to form BeH6 octahedra that share corners with six equivalent BeH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–H bond lengths are 1.67 Å. H1- is bonded to four equivalent Na1+ and two equivalent Be2+ atoms to form a mixture of distorted corner, edge, and face-sharing HNa4Be2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1199691
title: Materials Data on PrFe2 by Materials Project

description: PrFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Pr–Fe bond lengths are 3.10 Å. Fe is bonded to six equivalent Pr and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FePr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.65 Å.
DOI: 10.17188/1199692
title: Materials Data on NaMgH3 by Materials Project

description: NaMgH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.29–2.69 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–H bond lengths are 1.97 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing HNa2Mg2 tetrahedra.
DOI: 10.17188/1199693
title: Materials Data on CuSi(HO2)2 by Materials Project

description: CuSiO3H2O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 0.99 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1199694
title: Materials Data on Cu3H2(CO4)2 by Materials Project

description: Cu3H2(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom.
DOI: 10.17188/1199695
title: Materials Data on MgP(HO)7 by Materials Project

description: MgP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven 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 1.00 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1199696
title: Materials Data on LiMgH3 by Materials Project

description: LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.
DOI: 10.7302/em9e-xq37
title: Computed tomography voxel dataset for ummz:herps:90288-SEPSINA TETRADACTYLA-WholeBody
DOI: 10.17188/1199697
title: Materials Data on KMgH3 by Materials Project

description: KMgH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent H1- atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent MgH6 octahedra. All K–H bond lengths are 2.85 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent MgH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–H bond lengths are 2.01 Å. H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1199698
title: Materials Data on RbMgH3 by Materials Project

description: RbMgH3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve H1- atoms to form RbH12 cuboctahedra that share corners with twelve RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight MgH6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve H1- atoms to form RbH12 cuboctahedra that share corners with nine RbH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven RbH12 cuboctahedra, and faces with seven MgH6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Rb–H bond distances ranging from 2.96–3.05 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with three equivalent RbH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven RbH12 cuboctahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent MgH6 octahedra and faces with eight RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–H bond lengths are 2.05 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms.
DOI: 10.17188/1199699
title: Materials Data on SiH4 by Materials Project

description: SiH4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silane molecules. Si4- is bonded in a tetrahedral geometry to four H1+ atoms. All Si–H bond lengths are 1.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1199700
title: Materials Data on Mg2PHO5 by Materials Project

description: Mg2(PO4)OH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–O bond distances ranging from 1.94–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. 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 4-coordinate geometry to three Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom.
DOI: 10.17188/1199702
title: Materials Data on AlH12(ClO2)3 by Materials Project

description: AlH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1199703
title: Materials Data on H8Se(NO2)2 by Materials Project

description: (NH4)2SeO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four SeO4 clusters. In each SeO4 cluster, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1199704
title: Materials Data on MgBHO3 by Materials Project

description: MgBO2(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.05–2.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded to two equivalent Mg2+, one B3+, and one H1+ atom to form distorted corner-sharing OMg2BH trigonal pyramids.
DOI: 10.17188/1199705
title: Materials Data on NpPd3 by Materials Project

description: NpPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing NpPd12 cuboctahedra. All Np–Pd bond lengths are 2.93 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Np atoms.
DOI: 10.17188/1199706
title: Materials Data on SiH9C4F3 by Materials Project

description: (CH3)3SiCF3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two (trifluoromethyl)trimethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C+2.50- atoms. There is three shorter (1.87 Å) and one longer (1.96 Å) Si–C bond length. There are three inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to one Si4+ and three F1- atoms to form distorted corner-sharing CSiF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C+2.50- site, C+2.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+2.50- site, C+2.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50- atom.
DOI: 10.17188/1199707
title: Materials Data on CsMgH3 by Materials Project

description: CsMgH3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve H1- atoms to form CsH12 cuboctahedra that share corners with six equivalent CsH12 cuboctahedra, corners with six equivalent MgH6 octahedra, faces with eight equivalent CsH12 cuboctahedra, and faces with six equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (3.13 Å) and six longer (3.21 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve H1- atoms to form distorted CsH12 cuboctahedra that share corners with nine equivalent CsH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven CsH12 cuboctahedra, and faces with seven MgH6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–H bond distances ranging from 3.16–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with two equivalent MgH6 octahedra. All Mg–H bond lengths are 1.99 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with three equivalent CsH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven CsH12 cuboctahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.03 Å) and three longer (2.08 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.
DOI: 10.17188/1199708
title: Materials Data on Cs2MgH4 by Materials Project

description: Cs2MgH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine H1- atoms. There are eight shorter (3.06 Å) and one longer (3.36 Å) Cs–H bond lengths. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.16 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.