cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269643
title: Materials Data on K2LiAlF6 by Materials Project

description: K2LiAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of K–F bond distances ranging from 2.81–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four AlF6 octahedra. There are nine shorter (2.85 Å) and three longer (2.89 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of K–F bond distances ranging from 2.79–3.10 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.01 Å) and three longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Al–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1269644
title: Materials Data on ErSeO3F by Materials Project

description: ErSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.64 Å. There are one shorter (2.19 Å) and one longer (2.20 Å) Er–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 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ atoms.
DOI: 10.5517/ccdc.csd.cc25zvyz
title: CCDC 2025662: Experimental Crystal Structure Determination

description: Related Article: Gan Chen, Leland B. Gee, Wenqian Xu, Yanbing Zhu, Juan S. Lezama-Pacheco, Zhehao Huang, Zongqi Li, Jeffrey T. Babicz, Snehashis Choudhury, Ting-Hsiang Chang, Evan Reed, Edward I. Solomon, Zhenan Bao|2020|J.Am.Chem.Soc.|142|21243|doi:10.1021/jacs.0c09379
DOI: 10.17188/1269645
title: Materials Data on RbSO4F by Materials Project

description: RbSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to nine O and two equivalent F atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.39 Å. There are one shorter (3.14 Å) and one longer (3.28 Å) Rb–F bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Rb, one S, and one F atom. The O–F bond length is 1.50 Å. F is bonded in a distorted single-bond geometry to two equivalent Rb and one O atom.
DOI: 10.5517/ccdc.csd.cc265g1x
title: CCDC 2031028: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.5517/ccdc.csd.cc265g2y
title: CCDC 2031029: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.17188/1269646
title: Materials Data on Pr9O16 by Materials Project

description: Pr9O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.68 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.35–2.41 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Pr–O bond distances ranging from 2.39–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.
DOI: 10.5517/ccdc.csd.cc265g3z
title: CCDC 2031030: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.5517/ccdc.csd.cc265g40
title: CCDC 2031031: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.5517/ccdc.csd.cc265g51
title: CCDC 2031032: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.5517/ccdc.csd.cc265g62
title: CCDC 2031033: Experimental Crystal Structure Determination

description: Related Article: Chao Yu, Jiefeng Liang, Chong Deng, Guillaume Lefèvre, Thibault Cantat, Paula L. Diaconescu, Wenliang Huang|2020|J.Am.Chem.Soc.|142|21292|doi:10.1021/jacs.0c11215
DOI: 10.17188/1269648
title: Materials Data on Na2SbSO4F3 by Materials Project

description: Na2SbSO4F3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent NaO4F2 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Na–O bond lengths. Both Na–F bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. There are two shorter (2.40 Å) and two longer (2.85 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.49 Å. All Sb–F bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom.
DOI: 10.5517/ccdc.csd.cc26hjv3
title: CCDC 2040725: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.17188/1269649
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 five 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. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent 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.
DOI: 10.5517/ccdc.csd.cc26hjw4
title: CCDC 2040726: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.5517/ccdc.csd.cc26hk1b
title: CCDC 2040731: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.5517/ccdc.csd.cc26hk2c
title: CCDC 2040732: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.5517/ccdc.csd.cc26hk3d
title: CCDC 2040733: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.5517/ccdc.csd.cc26hk4f
title: CCDC 2040734: Experimental Crystal Structure Determination

description: Related Article: Gargi Kundu, Sanjukta Pahar, Srinu Tothadi, Sakya S. Sen|2020|Organometallics|39|4696|doi:10.1021/acs.organomet.0c00691
DOI: 10.17188/1269651
title: Materials Data on Li3Sc(BO3)2 by Materials Project

description: Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.13 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Sc3+, and one B3+ atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sc3+, and one B3+ atom.
DOI: 10.5281/zenodo.4479739
title: Supplemental Material for "Estimating abundance based on time-to-detection data"

description: 1. Many studies in ecology and management aim at quantifying absolute abundance based on counts at a set of surveyed sites. As time for data collection is typically limited, methods for reliable estimation of occupancy or abundance from low-cost data are desirable. Time-to-detection (TTD) models have shown promise for the estimation of occupancy. However, they remain heavily underutilized, and restricted to inference about occupancy, rather than abundance. 2. We developed a binomial N-mixture model for species-level TTD protocols that allows estimation of abundance with multiple- or single-visit data. An extension of the multi-visit version allows estimating availability per visit, given temporary emigration is random. We provide JAGS code and a new function (nmixTTD) in the R package unmarked for fitting a variety of such models. 3. Simulations showed accurate parameter estimation from single-visit species-level TTD data if individual detection probability is high (≥ ~0.7) and the number of visited sites is in the hundreds (≥ ~300). Additional visits improved the accuracy of estimates considerably. A comparison with the Royle-Nichols- and the classic binomial N-mixture-model revealed that the performance of our model is between these two, but require data that are less expensive and less error-prone than count data required for binomial N-mixture-models. In a case study, we found similar results when analysing data with the Royle-Nichols-, the binomial N-mixture-model or the multi-visit version of our TTD model. Analysing single-visit data with our model yielded lower abundance and higher detectability estimates. Presumably these differences are due to temporary emigration, as the single visit-method estimates the abundance of individuals available at one sampling occasion, whereas the multi-visit methods refer to the superpopulation, i.e. the number of individuals present over the study period. 4. Our new TTD-N-mixture model shows promise because it enables estimation of abundance, corrected for imperfect detection, for single- and multiple-visit data, based on data that is less expensive and that will be available in large quantities in the near future thanks to technical advances like autonomous recording units. The effects of unmodelled heterogeneity in detection rate and imperfect availability require further study.
DOI: 10.17188/1269652
title: Materials Data on TaP4S6Cl5 by Materials Project

description: TaP4S6Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S6Cl5 clusters. Ta5+ is bonded to one S2- and five Cl1- atoms to form distorted TaSCl5 octahedra that share a cornercorner with one PS4 tetrahedra. The Ta–S bond length is 2.81 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.36 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one TaSCl5 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.13 Å. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+ and one P3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1269653
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269654
title: Materials Data on Cs(CoS)2 by Materials Project

description: Cs(CoS)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.55 Å. Co+1.50+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.23 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1269655
title: Materials Data on RbErSeCl2O3 by Materials Project

description: RbErSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Rb–O bond length is 3.03 Å. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. Er3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.41 Å. There are one shorter (2.63 Å) and one longer (2.65 Å) Er–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Er3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Er3+ atom.
DOI: 10.17188/1269657
title: Materials Data on NbVF6 by Materials Project

description: VNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Nb–F bond lengths are 2.02 Å. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All V–F bond lengths are 2.09 Å. F1- is bonded in a bent 150 degrees geometry to one Nb2+ and one V4+ atom.