cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200149
title: Materials Data on NdH5(SeO4)2 by Materials Project

description: NdH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.55 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 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom.
DOI: 10.17188/1200150
title: Materials Data on MgH10(SeO5)2 by Materials Project

description: MgH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.16 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1200151
title: Materials Data on TbO2 by Materials Project

description: TbO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.37 Å. O2- is bonded to four equivalent Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1200152
title: Materials Data on LiZnPH2O5 by Materials Project

description: LiZnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 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 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1200153
title: Materials Data on K2HBrO by Materials Project

description: K2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are two shorter (3.39 Å) and one longer (3.59 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both K–H bond lengths are 2.91 Å. Both K–O bond lengths are 2.79 Å. There are a spread of K–Br bond distances ranging from 3.37–3.53 Å. H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven K1+ atoms.
DOI: 10.17188/1200154
title: Materials Data on YbIn by Materials Project

description: YbIn1 is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Yb–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1200155
title: Materials Data on ZnH2SeO4 by Materials Project

description: ZnH2SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnH2SeO4 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.06–2.37 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1200157
title: Materials Data on TiF3 by Materials Project

description: TiF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–F bond lengths are 1.98 Å. F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1200158
title: Materials Data on Er2O3 by Materials Project

description: Er2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–O bond distances ranging from 2.18–2.45 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.72 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form distorted OEr4 trigonal pyramids that share a cornercorner with one OEr6 octahedra, corners with two equivalent OEr5 square pyramids, corners with nine OEr4 tetrahedra, corners with two equivalent OEr4 trigonal pyramids, edges with three equivalent OEr5 square pyramids, and edges with two equivalent OEr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded to four Er3+ atoms to form distorted OEr4 tetrahedra that share corners with two equivalent OEr6 octahedra, corners with two equivalent OEr5 square pyramids, corners with four OEr4 tetrahedra, corners with six equivalent OEr4 trigonal pyramids, an edgeedge with one OEr6 octahedra, edges with two equivalent OEr5 square pyramids, and an edgeedge with one OEr4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share a cornercorner with one OEr6 octahedra, corners with five equivalent OEr5 square pyramids, corners with four OEr4 tetrahedra, corners with three equivalent OEr4 trigonal pyramids, edges with two equivalent OEr6 octahedra, an edgeedge with one OEr5 square pyramid, and edges with two equivalent OEr4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O2- site, O2- is bonded to six Er3+ atoms to form OEr6 octahedra that share corners with six OEr4 tetrahedra, corners with two equivalent OEr4 trigonal pyramids, edges with two equivalent OEr6 octahedra, edges with four equivalent OEr5 square pyramids, and edges with six OEr4 tetrahedra. In the fifth O2- site, O2- is bonded to five Er3+ atoms to form distorted OEr5 square pyramids that share corners with seven OEr4 tetrahedra, corners with two equivalent OEr4 trigonal pyramids, edges with two equivalent OEr6 octahedra, edges with two equivalent OEr5 square pyramids, edges with three OEr4 tetrahedra, and edges with three equivalent OEr4 trigonal pyramids.
DOI: 10.17188/1200159
title: Materials Data on Al3Si2H3O10 by Materials Project

description: Al3Si2O7(OH)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are three 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 (1.01 Å) and one longer (1.64 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 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, one Si4+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one H1+ atom.
DOI: 10.17188/1200161
title: Materials Data on Rb2MgH8(CO5)2 by Materials Project

description: Rb2MgH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.01 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 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 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 second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third 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 fourth 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 (1.60 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one C4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms.
DOI: 10.17188/1200162
title: Materials Data on K2AlH2OF5 by Materials Project

description: K2AlH2OF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.82 Å. There are a spread of K–F bond distances ranging from 2.73–3.03 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.90 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom.
DOI: 10.17188/1200163
title: Materials Data on CaGa4 by Materials Project

description: CaGa4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.27–3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.49–2.66 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.91 Å.
DOI: 10.17188/1200164
title: Materials Data on LiP(HO2)2 by Materials Project

description: LiH2PO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. 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 (1.04 Å) and one longer (1.53 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 (1.65 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms.
DOI: 10.17188/1200165
title: Materials Data on BeH8(NF2)2 by Materials Project

description: (NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1200166
title: Materials Data on LiH4SeNO4 by Materials Project

description: LiNH4SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two LiNH4SeO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.72 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se2- atom.