cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739689
title: Materials Data on NdGa4Os by Materials Project

description: NdOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Nd–Os bond lengths are 3.52 Å. There are a spread of Nd–Ga bond distances ranging from 3.04–3.47 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.07–3.52 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Nd and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.67 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Nd, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Os, and five Ga atoms. There are one shorter (2.76 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Nd, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.76 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Nd, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded to six Nd and six Ga atoms to form face-sharing GaNd6Ga6 cuboctahedra.
DOI: 10.17188/1739690
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.14 Å) and one longer (2.16 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ atoms.
DOI: 10.17188/1739691
title: Materials Data on Na2Mn3Te4 by Materials Project

description: Na2Mn3Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with seven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with five MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.15–3.48 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eleven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with four MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.17–3.41 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with three MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Mn–Te bond distances ranging from 2.66–2.89 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with two equivalent MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are two shorter (2.73 Å) and two longer (2.82 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and an edgeedge with one MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mn–Te bond distances ranging from 2.66–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with five equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and an edgeedge with one TeNa3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 68°. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Na1+ and four Mn2+ atoms. In the third Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form distorted TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and edges with two equivalent TeNa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 68°. In the fourth Te2- site, Te2- is bonded to three Na1+ and two Mn2+ atoms to form distorted TeNa3Mn2 square pyramids that share corners with seven TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, and edges with three TeNa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–90°.
DOI: 10.17188/1739692
title: Materials Data on Rb2HgBiCl6 by Materials Project

description: Rb2HgBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Rb–Cl bond lengths are 3.95 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.87 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Bi3+ atom.
DOI: 10.17188/1739694
title: Materials Data on YbAg3 by Materials Project

description: YbAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.00 Å) and six longer (3.46 Å) Yb–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Yb and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing AgYb4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.00 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Ag atoms.
DOI: 10.17188/1739695
title: Materials Data on Nb4H3S8 by Materials Project

description: NbS2(NbHS2)3 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of three NbHS2 sheets oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In each NbHS2 sheet, Nb+3.25+ is bonded in a distorted trigonal planar geometry to three equivalent H1+ and six equivalent S2- atoms. All Nb–H bond lengths are 1.94 Å. All Nb–S bond lengths are 2.54 Å. H1+ is bonded in a trigonal planar geometry to three equivalent Nb+3.25+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the NbS2 sheet, Nb+3.25+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms.
DOI: 10.17188/1739696
title: Materials Data on Co3(OF2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1739698
title: Materials Data on Rb3H(SO4)2 by Materials Project

description: Rb3H(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.80 Å) and two longer (2.90 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.52 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.62 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.54 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 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 three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom.
DOI: 10.15468/fqmmus
title: A novel, diminutive Hemiphyllodactylus Bleeker, 1860 (Squamata: Gekkonidae) from a sacred grove in Odisha, eastern India

description: This dataset contains the digitized treatments in Plazi based on the original journal article Mohapatra, Pratyush P., Khandekar, Akshay, Dutta, Sushil K., Mahapatra, Cuckoo, Agarwal, Ishan (2020): A novel, diminutive Hemiphyllodactylus Bleeker, 1860 (Squamata: Gekkonidae) from a sacred grove in Odisha, eastern India. Zootaxa 4852 (4): 485-499, DOI: https://doi.org/10.11646/zootaxa.4852.4.6
DOI: 10.17188/1739700
title: Materials Data on MnV(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.6084/m9.figshare.13335713
title: PS A (Chapter II, Evans Dissertation)

description: This is drone product set A from Chapter II of Alexandra's dissertation. <br>The orthomosaic and DSM show Town Brook in Plymouth, MA, USA. The imagery was collected on September 28, 2017 using a DJI Phantom 3 Professional drone. Ground control points were used for georeferencing the imagery during SfM processing, but note that the elevation values in the DSM are only useful for relative topography across the site. The Topcon Hiper Lite+ recorded inaccurately negative elevation values which limits the dataset's compatibility with other datasets and the DSM will likely need to be corrected for relative compatibility. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial video, from which timed stills were extracted for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products. <br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.
DOI: 10.6084/m9.figshare.13704559.v1
title: Supplemental tables and figure

description: Supplemental tables and figure
DOI: 10.17188/1739701
title: Materials Data on CaNdGa3O7 by Materials Project

description: CaNdGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaNd2Ga tetrahedra and edges with two equivalent OCa2NdGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted OCaNd2Ga tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms.
DOI: 10.17188/1739702
title: Materials Data on LaCuPbS3 by Materials Project

description: LaPbCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with three equivalent PbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with five equivalent PbS7 pentagonal bipyramids, edges with six equivalent LaS7 pentagonal bipyramids, and edges with three equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.85–3.05 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent LaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent LaS7 pentagonal bipyramids, and edges with four equivalent PbS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with three equivalent LaS7 pentagonal bipyramids, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent LaS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.95–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one La3+, one Cu1+, and four equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent La3+, two equivalent Cu1+, and one Pb2+ atom.
DOI: 10.17188/1739703
title: Materials Data on SbPtSe by Materials Project

description: PtSbSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt5+ is bonded to three equivalent Sb3- and three equivalent Se2- atoms to form PtSb3Se3 octahedra that share corners with twelve equivalent PtSb3Se3 octahedra, corners with three equivalent SbPt3Se tetrahedra, and corners with three equivalent SeSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Pt–Sb bond lengths are 2.67 Å. All Pt–Se bond lengths are 2.68 Å. Sb3- is bonded to three equivalent Pt5+ and one Se2- atom to form SbPt3Se tetrahedra that share corners with three equivalent PtSb3Se3 octahedra, corners with six equivalent SbPt3Se tetrahedra, and corners with nine equivalent SeSbPt3 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Sb–Se bond length is 2.70 Å. Se2- is bonded to three equivalent Pt5+ and one Sb3- atom to form SeSbPt3 tetrahedra that share corners with three equivalent PtSb3Se3 octahedra, corners with six equivalent SeSbPt3 tetrahedra, and corners with nine equivalent SbPt3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1739704
title: Materials Data on K2AgRhF6 by Materials Project

description: K2RhAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent RhF6 octahedra, and faces with four equivalent AgF6 octahedra. All K–F bond lengths are 3.10 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.03 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.35 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Rh3+, and one Ag1+ atom.
DOI: 10.17188/1739705
title: Materials Data on Rb3Dy(PO4)2 by Materials Project

description: Rb3Dy(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.74 Å) and six longer (3.00 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent DyO6 octahedra. There are six shorter (3.37 Å) and six longer (3.40 Å) Rb–O bond lengths. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Dy–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1739706
title: Materials Data on Pt2Cl8O7 by Materials Project

description: Pt2O7Cl8 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Pt2O7Cl8 sheets oriented in the (0, 0, 1) direction. Pt is bonded in a distorted octahedral geometry to three O and three Cl atoms. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are a spread of Pt–Cl bond distances ranging from 2.27–2.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.39 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Pt and one Cl atom. The O–Cl bond length is 1.65 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Pt and one Cl atom. The O–Cl bond length is 1.64 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the fourth Cl site, Cl is bonded in a water-like geometry to one Pt and one O atom.
DOI: 10.17188/1739707
title: Materials Data on AuXeF9 by Materials Project

description: XeF5AuF4 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four AuF4 clusters and four XeF5 clusters. In each AuF4 cluster, Au is bonded in a square co-planar geometry to four equivalent F atoms. All Au–F bond lengths are 1.97 Å. F is bonded in a single-bond geometry to one Au atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.99 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.