cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285624
title: Materials Data on PH8SN3O by Materials Project

description: H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.
DOI: 10.17188/1285625
title: Materials Data on CuH20Se2(NO7)2 by Materials Project

description: CuH12(SeO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuH12(SeO7)2 sheet oriented in the (1, 0, 0) direction. In the CuH12(SeO7)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.32 Å. 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 1.00 Å. In the second 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 (1.69 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 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. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1285626
title: Materials Data on MgH20C4Br2(N4O3)2 by Materials Project

description: MgC4H4(N2O3)2(NH2)4(H2)2(H2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen molecules, four molecular hydrogen;hydrobromide molecules, and two MgC4H4(N2O3)2 clusters. In each MgC4H4(N2O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to 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 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1285627
title: Materials Data on B5H12NO12 by Materials Project

description: B5O6(OH)4NH4(H2O)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.49 Å. In the second 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one 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 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. There are five 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 bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom.
DOI: 10.5439/1763057
title: Mini Micropulse Lidar measurements in vertical and scanning modes

description: The Atmospheric Radiation Measurement (ARM) program operates ten Sigma Space (currently Droplet Measurement Technologies/DMT) micropulse lidar systems (MPL-4B-IDS/POL-FS series), which detect the backscattered light in two orthogonal linear polarization channels allowing to distinguish between spherical (e.g. water) and non-spherical (e.g. ice) scattering particles. The ARM MPLs have been providing valuable measurements to the aerosol and cloud research community for well over a decade. DMT’s Mini-Micropulse lidar (MiniMPL) is a compact version of the standard MPL. It reduces the power-aperture product to minimize cost, size, weight, power requirements and has all the electronics integrated with optics in a single box. Although as a result, it has a lower detection range than the MPL, limiting the measurements to the troposphere, its performance is promised to match that of the standard MPL within the troposphere. The MiniMPL weighs 13 kg, and the complete system, consisting of an optical transceiver and a laptop running the data acquisition and post-processing software, fits in a storm case, allowing its transport on domestic or international flights. This can be especially valuable for short field campaigns or Intensive Operational Periods, where time is of the essence when replacing a faulty instrument. In addition, the scanning polarization lidar capability (MiniMPL-SCAN option) could be of great interest for satisfying ARM measurement needs for certain research topics related to clouds and precipitation. To evaluate its full potential in comparison with co-located remote sensing instruments including the ARM MPL-4B-IDS/POL-FS at SGP, a miniMPL was hosted at the ARM Southern Great Plains (SGP) mega-site in 2020 for approximately 3 months. During this time the miniMPL was tested in both vertical sampling and scanning modes.
DOI: 10.17188/1285628
title: Materials Data on H2O by Materials Project

description: H2O is Lonsdaleite structured and crystallizes in the hexagonal P6_3cm space group. The structure is zero-dimensional and consists of twelve water molecules. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1285629
title: Materials Data on GeH8N2OF6 by Materials Project

description: (NH3)2GeF6H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four water molecules, and four GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.80–1.91 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1285630
title: Materials Data on Na3SiH5O6 by Materials Project

description: Na3SiH5O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.72 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 (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to three Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.56 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 (1.02 Å) and one longer (1.64 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1285631
title: Materials Data on AsH6NO4 by Materials Project

description: NH4H2AsO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonium molecules and one H2AsO4 framework. In the H2AsO4 framework, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1285632
title: Materials Data on P2H16N4O7 by Materials Project

description: (NH4)4P2O7 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and four diphosphoric acid molecules.
DOI: 10.17188/1285633
title: Materials Data on Mn(H2N)2 by Materials Project

description: Mn(NH)2H2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two hydrogen molecules and two Mn(NH)2 frameworks. In each Mn(NH)2 framework, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two equivalent H1+ atoms. There are one shorter (2.03 Å) and one longer (2.09 Å) Mn–N bond lengths. There is one shorter (1.72 Å) and one longer (1.73 Å) Mn–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 1.18 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Mn2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1285634
title: Materials Data on Zr3Zn3C by Materials Project

description: Zr3Zn3C 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 C atoms. There are a spread of Zr–Zn bond distances ranging from 2.95–3.16 Å. Both Zr–C bond lengths are 2.31 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 CZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.64 Å) and three longer (2.80 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 CZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1285635
title: Materials Data on CaMgAsO4F by Materials Project

description: CaMgAsO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.45–2.68 Å. The Ca–F bond length is 2.26 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.10 Å) and two longer (2.14 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.95 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one As5+ atom. F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1285636
title: Materials Data on CaCuSiH2O5 by Materials Project

description: CaCuSiH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 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 (1.57 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Cu2+, and one Si4+ atom to form distorted corner-sharing OCaCu2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms.
DOI: 10.17188/1285637
title: Materials Data on K2TiH2O3F4 by Materials Project

description: K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one O and five F atoms. The K–O bond length is 2.93 Å. There are a spread of K–F bond distances ranging from 2.68–2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to one H, six O, and four F atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are a spread of K–F bond distances ranging from 2.72–2.97 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. Both Ti–O bond lengths are 1.90 Å. There are a spread of Ti–F bond distances ranging from 1.91–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Ti atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the second F site, F is bonded in a 4-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a distorted single-bond geometry to two K and one Ti atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Ti atoms.
DOI: 10.17188/1285638
title: Materials Data on NaMgPH12O11 by Materials Project

description: NaMgPH12O11 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.39 Å) and two longer (2.74 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent NaO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na, one Mg, and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded to one P and three H atoms to form distorted corner-sharing OPH3 tetrahedra.
DOI: 10.17188/1285640
title: Materials Data on H2CN2 by Materials Project

description: CN2H2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight cyanamide molecules. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two 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.