cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270058
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.43 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.20–1.82 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.41–2.36 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.45–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. 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 Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. 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 single-bond geometry to one Si4+ atom.
DOI: 10.17188/1270059
title: Materials Data on KAg(PO3)2 by Materials Project

description: AgK(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.34–2.65 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 two equivalent PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ag1+, and one P5+ atom.
DOI: 10.17188/1270061
title: Materials Data on C2SeS2O7F6 by Materials Project

description: (CF3)2SeS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and four SeS2O7 clusters. In each SeS2O7 cluster, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.60–1.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.57 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.5066/p9psu28y
title: Pesticide and transformation product concentrations and risk quotients in U.S. headwater streams

description: This dataset includes a subset of previously released pesticide data (Morace and others, 2020) from the U.S. Geological Survey (USGS) National Water Quality Assessment Program (NAWQA) Regional Stream Quality Assessment (RSQA) project and the corresponding hazard index results calculated using the R package toxEval, which are relevant to Mahler and others, 2020. Pesticide and transformation products were analyzed at the USGS National Water Quality Laboratory in Denver, Colorado. Files are grouped as pesticides (parent compounds), transformation products (degradate compounds), compounds with no Acute Invertebrate (AI) benchmarks, compounds with no Acute Non-Vascular Plant (ANVP) benchmarks, and compounds not evaluated through the toxEval R program. See Morace and others, 2020 for corresponding quality assurance or quality control data.
DOI: 10.17188/1270062
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.46 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.26 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1270063
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 are a spread of Si–O bond distances ranging from 1.61–1.63 Å. 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 1.61–1.63 Å. In the fourth 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 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 1.61–1.63 Å. In the sixth 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. There are fourteen 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 bent 150 degrees 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 Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to two 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 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 bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270064
title: Materials Data on BaCr4S7 by Materials Project

description: BaCr4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms.
DOI: 10.17188/1270065
title: Materials Data on K5U2O4F9 by Materials Project

description: K5U2O4F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.86 Å) and one longer (3.17 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. There are a spread of K–F bond distances ranging from 2.63–2.96 Å. In the third K1+ site, K1+ is bonded to two equivalent O2- and four F1- atoms to form KO2F4 octahedra that share corners with six equivalent UO2F5 pentagonal bipyramids. Both K–O bond lengths are 2.86 Å. There are two shorter (2.56 Å) and two longer (2.69 Å) K–F bond lengths. U6+ is bonded to two O2- and five F1- atoms to form UO2F5 pentagonal bipyramids that share corners with three equivalent KO2F4 octahedra and a cornercorner with one UO2F5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–36°. Both U–O bond lengths are 1.85 Å. There are a spread of U–F bond distances ranging from 2.26–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U6+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U6+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U6+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U6+ atom.
DOI: 10.17188/1270066
title: Materials Data on Er2Hf2O7 by Materials Project

description: Er2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.50 Å) Er–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Hf–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1270067
title: Materials Data on BaLi(BS2)3 by Materials Project

description: LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1270068
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight 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. All Si–O bond lengths are 1.63 Å. In the fourth 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 fifth 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 sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh 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 eighth 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. There are seventeen 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 equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees 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 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 bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270069
title: Materials Data on SbCSCl2F9 by Materials Project

description: CF3SbF6SCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four sulfur dichloride molecules, and four SbF6 clusters. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1270070
title: Materials Data on Lu2Ru2O7 by Materials Project

description: Lu2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.41 Å) Lu–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.
DOI: 10.17188/1270071
title: Materials Data on SbSe2S(NF3)2 by Materials Project

description: SN2SbF6(Se)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 25278-09-5 molecules, sixteen selenium molecules, and eight SbF6 clusters. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.