cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271717
title: Materials Data on NaPr(SeO4)2 by Materials Project

description: NaPr(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pr3+, and one Se6+ atom.
DOI: 10.5066/f75d8r5p
title: Brecchia pipe uranium mine bird survey data, Grand Canyon region, 2014-2015

description: Containment ponds at uranium mines in the Grand Canyon region have been suspected to pose an attractive nuisance to local wildlife in this arid landscape. To determine the presence of bird species at uranium mine openings, we surveyed the bird community in the area surrounding the mines repeatedly within one year and summarized species occurrence. We observed 35 species of birds directly using the uranium mine containment ponds including species of conservation concern, Pinyon Jay Gymnorhinus cyanocephalus and Brewer's Sparrow Spizella breweri.
DOI: 10.17188/1271719
title: Materials Data on RbSb2C2O4F5 by Materials Project

description: RbC2Sb2O4F5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.35 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Sb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Sb3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom.
DOI: 10.17188/1271720
title: Materials Data on PdSCl by Materials Project

description: PdSCl is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.30 Å. Both Pd–Cl bond lengths are 2.39 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Pd2+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms.
DOI: 10.17188/1271721
title: Materials Data on MnF2 by Materials Project

description: MnF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mn–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.
DOI: 10.7302/ncp3-nv68
title: Computed tomography voxel dataset for ummz:herps:246849-THAMNODYNASTES PALLIDUS-WholeBody
DOI: 10.17188/1271722
title: Materials Data on CdHg2SO6 by Materials Project

description: Hg2CdSO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Hg–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1271723
title: Materials Data on Na2NpH2(CO3)3 by Materials Project

description: Na2NpH2(CO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.36–2.92 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 2.28–2.88 Å. Np4+ is bonded to seven O2- atoms to form distorted edge-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.85–2.54 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Np4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Np4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Np4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Np4+, and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Np4+, and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Np4+, and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1271724
title: Materials Data on MoSeS2Cl5 by Materials Project

description: MoSeS2Cl5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoSeS2Cl5 clusters. Mo5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing MoS4Cl3 pentagonal bipyramids. There are one shorter (2.43 Å) and three longer (2.44 Å) Mo–S bond lengths. There are a spread of Mo–Cl bond distances ranging from 2.40–2.48 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mo5+, one S2-, and two Cl1- atoms. The S–S bond length is 2.01 Å. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Mo5+, one S2-, and two equivalent Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.20 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo5+ and two equivalent S2- atoms.
DOI: 10.17188/1271725
title: Materials Data on V3S4 by Materials Project

description: V3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to seven S2- atoms to form a mixture of distorted edge and face-sharing VS7 pentagonal bipyramids. There are a spread of V–S bond distances ranging from 2.42–2.55 Å. In the second V+2.67+ site, V+2.67+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.40 Å) and four longer (3.01 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six V+2.67+ atoms.
DOI: 10.17188/1271726
title: Materials Data on NaLiYb2F8 by Materials Project

description: NaLiYb2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.16–2.47 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–F bond distances ranging from 1.97–2.23 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.25–2.35 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Yb3+ atoms to form distorted FNaLiYb2 trigonal pyramids that share corners with two equivalent FLi2Yb2 tetrahedra, corners with six FNaLiYb2 trigonal pyramids, an edgeedge with one FLi2Yb2 tetrahedra, and edges with three FNaLiYb2 trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Yb3+ atoms. In the fourth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Yb3+ atoms to form distorted FNaLiYb2 trigonal pyramids that share corners with two equivalent FLi2Yb2 tetrahedra, corners with six FNaLiYb2 trigonal pyramids, an edgeedge with one FLi2Yb2 tetrahedra, and edges with three FNaLiYb2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Yb3+ atoms to form distorted FLi2Yb2 tetrahedra that share corners with two equivalent FLi2Yb2 tetrahedra, corners with eight FNaLiYb2 trigonal pyramids, and edges with four FNaLiYb2 trigonal pyramids.
DOI: 10.17188/1271727
title: Materials Data on Na5Y(CO3)4 by Materials Project

description: Na5Y(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.06 Å. In the third 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 2.33–2.92 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fifth 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 2.35–2.68 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1271728
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271729
title: Materials Data on NaAlAs2O7 by Materials Project

description: NaAlAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one As5+ atom.
DOI: 10.17188/1271730
title: Materials Data on AgPb4ClO4 by Materials Project

description: AgPb4O4Cl crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one AgPb4O4Cl sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. All Ag–O bond lengths are 2.52 Å. The Ag–Cl bond length is 2.56 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.30 Å. O2- is bonded to one Ag1+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OAgPb3 trigonal pyramids. Cl1- is bonded in a distorted single-bond geometry to one Ag1+ atom.
DOI: 10.17188/1271731
title: Materials Data on Tl2Cr3O12 (SG:60) 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