cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269190
title: Materials Data on GdSI by Materials Project

description: GdSI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one GdSI sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of corner and edge-sharing GdS4I2 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two shorter (2.76 Å) and two longer (2.77 Å) Gd–S bond lengths. Both Gd–I bond lengths are 3.09 Å. S2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SGd4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1269192
title: Materials Data on BaZr(PO4)2 by Materials Project

description: BaZr(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.22 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1269193
title: Materials Data on Na3Ga3(TeO6)2 by Materials Project

description: Na3Ga3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.59 Å) Na–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–O bond lengths are 1.87 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ga3+, and one Te6+ atom.
DOI: 10.17188/1269194
title: Materials Data on NaAsO2 by Materials Project

description: NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms.
DOI: 10.17188/1269195
title: Materials Data on SnCSNF by Materials Project

description: SnCNSF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnCNSF ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to one N3- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SnNF3 trigonal pyramids. The Sn–N bond length is 2.22 Å. There are one shorter (2.28 Å) and two longer (2.40 Å) Sn–F bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. N3- is bonded in a distorted linear geometry to one Sn2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ atoms.
DOI: 10.17188/1269196
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1269197
title: Materials Data on AsSeS3N5F6 by Materials Project

description: N5SeS3AsF6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N5SeS3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N5SeS3 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.71 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.87 Å. The N–S bond length is 1.56 Å. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.87 Å. The N–S bond length is 1.56 Å. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.71 Å) N–S bond length. Se2- is bonded in a 3-coordinate geometry to three N+1.80+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N+1.80+ atoms.
DOI: 10.17188/1269198
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.6084/m9.figshare.12472646.v5
title: Dust, SST, and Productivity Data for ODP 1208A and ODP 885/886 (Abell et al., 2020 - Nature)

description: These Excel files contain all of the elemental, isotopic, export productivity, and SST data for ODP sites 1208 and 885/886 associated with Abell et al., "Poleward and weakened westerlies during Pliocene warmth".<br>Please cite: Abell et al., 2020. Poleward and weakened westerlies during Pliocene warmth. <i>Nature.</i>
DOI: 10.17188/1269199
title: Materials Data on LiUBO5 by Materials Project

description: LiUBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one U6+, and one B3+ atom to form distorted corner-sharing OLi2UB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom.
DOI: 10.17188/1269200
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269201
title: Materials Data on Zn2SiO4 by Materials Project

description: Zn2SiO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.99 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent ZnO4 tetrahedra. All Si–O bond lengths are 1.66 Å. O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1269202
title: Materials Data on Si(AgO)4 by Materials Project

description: Si(AgO)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Ag1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.15–2.65 Å. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Si4+ atom.
DOI: 10.17188/1269203
title: Materials Data on LiB(CO2)4 by Materials Project

description: LiB(C2O4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are three 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 (1.23 Å) and one longer (1.32 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 (1.22 Å) and one longer (1.34 Å) C–O bond length. In the third 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 (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C3+ atom.
DOI: 10.17188/1269204
title: Materials Data on SrAl4O7 by Materials Project

description: SrAl4O7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.79–3.09 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three AlO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Al–O bond lengths are 1.77 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. There is two shorter (1.86 Å) and four longer (2.08 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1269205
title: Materials Data on Na7Al3O8 by Materials Project

description: Na7Al3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.01–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.21 Å) and one longer (2.38 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.68–2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.82–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.37 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.74 Å) and one longer (2.56 Å) Na–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the second Al3+ site, Al3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.29–1.95 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.63–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Na1+ and one Al3+ atom.
DOI: 10.17188/1269206
title: Materials Data on YSeO3F by Materials Project

description: YSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.66 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) Y–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1269208
title: Materials Data on SiPb4(BrO)4 by Materials Project

description: Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.99–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.40 Å) and one longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.08–3.56 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are a spread of Pb–Br bond distances ranging from 3.12–3.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and two equivalent Br1- atoms. There are one shorter (3.52 Å) and one longer (3.59 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Pb2+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.