cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199907
title: Materials Data on PrH2 by Materials Project

description: PrH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Pr–H bond lengths are 2.41 Å. H is bonded to four equivalent Pr atoms to form a mixture of edge and corner-sharing HPr4 tetrahedra.
DOI: 10.17188/1199908
title: Materials Data on NdH2 by Materials Project

description: NdH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nd–H bond lengths are 2.38 Å. H1- is bonded to four equivalent Nd2+ atoms to form a mixture of corner and edge-sharing HNd4 tetrahedra.
DOI: 10.17188/1199909
title: Materials Data on Mg3Si2H4O9 by Materials Project

description: Mg3Si2O5(OH)4 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two Mg3Si2O5(OH)4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1199910
title: Materials Data on CdF2 by Materials Project

description: CdF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.38 Å. F1- is bonded to four equivalent Cd2+ atoms to form a mixture of corner and edge-sharing FCd4 tetrahedra.
DOI: 10.17188/1199911
title: Materials Data on SrAg5 by Materials Project

description: SrAg5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Ag atoms. There are six shorter (3.33 Å) and twelve longer (3.72 Å) Sr–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Sr and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.88 Å. In the second Ag site, Ag is bonded to four equivalent Sr and eight Ag atoms to form a mixture of edge, face, and corner-sharing AgSr4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.88 Å.
DOI: 10.17188/1199912
title: Materials Data on CuH12Br4(NO)2 by Materials Project

description: CuH4(OBr)2(NH4)2(Br)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of four ammonium molecules, two dibromocopper;dihydrate molecules, and four hydrobromic acid molecules.
DOI: 10.17188/1199914
title: Materials Data on NaP(HO2)2 by Materials Project

description: NaH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 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 2.37–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one P5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1199915
title: Materials Data on CsH18RuN6(ClO2)4 by Materials Project

description: Cs(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.16 Å. Both Cs–Cl bond lengths are 3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom.
DOI: 10.17188/1199916
title: Materials Data on Rb2ZnH12(SO7)2 by Materials Project

description: Rb2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.26 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 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 (1.67 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 Rb1+ and one O2- atom. The H–O bond length is 1.00 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. 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 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one S6+ atom.
DOI: 10.17188/1199917
title: Materials Data on SnH8(NF3)2 by Materials Project

description: (NH4)2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one tetrafluorostannane;dihydrofluoride molecule.
DOI: 10.17188/1199918
title: Materials Data on H10SO8 by Materials Project

description: H10SO8 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 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. In the third 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. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom.
DOI: 10.17188/1199919
title: Materials Data on Ca2HN by Materials Project

description: Ca2NH is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent H1- atoms to form a mixture of edge and corner-sharing CaH3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.41 Å. All Ca–H bond lengths are 2.66 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent HCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°. H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1199920
title: Materials Data on LiP5 by Materials Project

description: LiP5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six P+0.20- atoms. There are a spread of Li–P bond distances ranging from 2.54–3.14 Å. There are five inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to one Li1+ and three P+0.20- atoms. There are one shorter (2.23 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to one Li1+ and three P+0.20- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the third P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted corner-sharing PLiP3 trigonal pyramids. The P–P bond length is 2.19 Å. In the fourth P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted corner-sharing PLiP3 trigonal pyramids. The P–P bond length is 2.19 Å. In the fifth P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two P+0.20- atoms.
DOI: 10.5066/p9ug4bp3
title: Fluid levels in the Oxnard Oil Field, Ventura County, California

description: The U.S. Geological Survey (USGS), in cooperation with the California State Water Resources Control Board (SWRCB), compiled Fall 2017 fluid level elevation data from idle oil and gas wells in the Oxnard Oil Field to estimate vertical hydraulic head difference between oil production and overlying groundwater aquifer zones. Fluid elevations came from two sources, measurements in idle oil and gas wells and groundwater elevations in water wells in the overlying aquifer estimated at the points of idle well measurements using geographic information system (GIS) procedures. The fluid elevations from idle oil and gas wells were compiled by the California Geologic Energy Management Division (CalGEM) as part of their Idle Well Program; oil producers take the measurements and submit the data to CalGEM. These oil wells are perforated in the oil producing zones which includes the Vaca Tar Sands. Fluid elevations from the shallower groundwater system were extracted using GIS procedures at the locations of these idle oil and gas wells from a groundwater elevation contour map for Fall 2017 provided by the United Water Conservation District (UWCD). Groundwater elevation contours were calculated by UWCD from water-level measurements in groundwater wells monitored seasonally in the Oxnard Plain groundwater sub-basin and adjacent sub-basins. The groundwater elevation contours represent the lower aquifer system in the Oxnard Plain groundwater sub-basin and overlie the oil zone including Vaca Tar Sands. The fluid elevations in idle oil wells and calculated groundwater level elevations at the same location were compared to estimate vertical differences in groundwater head to assess potential fluid flow direction. Of the 65 idle well locations where vertical head differences were calculated, 43 had head differences indicating upward fluid gradients (head higher in oil wells than groundwater), 21 had head differences indicating downward fluid gradients (head lower in oil wells than groundwater), and 1 had head differences too small to discern vertical differences (within plus or minus 2 m). These data were analyzed in an accompanying manuscript as part of the SWRCB oil and gas Regional Monitoring Program and the USGS California Oil, Gas, and Groundwater (COGG) Program to assess regional groundwater quality overlying and adjacent to the Oxnard Oil Field.
DOI: 10.17188/1199921
title: Materials Data on CaAsH5O6 by Materials Project

description: CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAsH5O6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five 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 (1.02 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 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 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 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 water-like geometry to one Ca2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1199922
title: Materials Data on Tb(HO)3 by Materials Project

description: Tb(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.44 Å) and three longer (2.47 Å) Tb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom.
DOI: 10.17188/1199923
title: Materials Data on Rb(BH)6 by Materials Project

description: Rb(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Rb–H bond lengths are 3.00 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. H is bonded in a single-bond geometry to two equivalent Rb and one B atom.
DOI: 10.17188/1199924
title: Materials Data on NdH2ClO2 by Materials Project

description: NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl bond lengths. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1199925
title: Materials Data on Sr3Al2(HO)12 by Materials Project

description: Sr3Al2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.60 Å) and four longer (2.69 Å) Sr–O bond lengths. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.94 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Al3+, and one H1+ atom.
DOI: 10.17188/1199926
title: Materials Data on ReH4NO4 by Materials Project

description: NH4ReO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ammonium molecules and four rhenium;tetrahydrate molecules.
DOI: 10.17188/1199927
title: Materials Data on Ce3Al by Materials Project

description: Ce3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Al atoms to form distorted CeCe8Al4 cuboctahedra that share corners with twelve equivalent CeCe8Al4 cuboctahedra, edges with eight equivalent AlCe12 cuboctahedra, edges with sixteen equivalent CeCe8Al4 cuboctahedra, faces with four equivalent AlCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Al4 cuboctahedra. All Ce–Ce bond lengths are 3.32 Å. All Ce–Al bond lengths are 3.32 Å. Al is bonded to twelve equivalent Ce atoms to form AlCe12 cuboctahedra that share corners with twelve equivalent AlCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Al4 cuboctahedra, faces with six equivalent AlCe12 cuboctahedra, and faces with twelve equivalent CeCe8Al4 cuboctahedra.
DOI: 10.17188/1199928
title: Materials Data on CaP2(HO)4 by Materials Project

description: Ca(H2PO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ca(H2PO2)2 sheets oriented in the (1, 0, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.30 Å) and four longer (2.42 Å) Ca–O bond lengths. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P1+ atom.
DOI: 10.17188/1199929
title: Materials Data on GdH3 by Materials Project

description: GdH3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Gd–H bond distances ranging from 2.15–2.39 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Gd3+ atoms to form a mixture of corner, edge, and face-sharing HGd4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms.