cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269693
title: Materials Data on Y3Si2Cl5O6 by Materials Project

description: Y3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two O2- and five Cl1- atoms to form distorted YCl5O2 pentagonal bipyramids that share corners with four equivalent YCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent YCl5O2 pentagonal bipyramids. Both Y–O bond lengths are 2.24 Å. There are a spread of Y–Cl bond distances ranging from 2.66–2.88 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and two equivalent Cl1- atoms. All Y–O bond lengths are 2.36 Å. Both Y–Cl bond lengths are 2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YCl5O2 pentagonal bipyramids and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms.
DOI: 10.25625/bxzhaf/9qvk4y
title: Dmelanogaster.zip.003

description: Raw wing images of D. melanogaster. Note: Please download all zip files (*.zip.001 to 004) and use 7-Zip (open source free program) to extract the split zip archive.
DOI: 10.17188/1269694
title: Materials Data on Ba8V7O22 (SG:166) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.25625/bxzhaf/dbnpfi
title: Mdomestica.zip.003

description: Raw wing images of M. domestica. Note: Please download all zip files (*.zip.001 to 003) and use 7-Zip (open source free program) to extract the split zip archive.
DOI: 10.25625/bxzhaf/wsj6t2
title: Dmelanogaster.zip.001

description: Raw wing images of D. melanogaster. Note: Please download all zip files (*.zip.001 to 004) and use 7-Zip (open source free program) to extract the split zip archive.
DOI: 10.17188/1269695
title: Materials Data on Ho2(Ni5B3)3 by Materials Project

description: HoHo(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight holmium molecules and one Ho(Ni5B3)3 framework. In the Ho(Ni5B3)3 framework, Ho3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.76–2.94 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.60 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.57 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.17 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.14 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.16–2.23 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.16 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.34 Å) and four longer (2.50 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–B bond lengths. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.97 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.87 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.40+, and one B3- atom.
DOI: 10.17188/1269696
title: Materials Data on Lu(PO3)3 by Materials Project

description: Lu(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.17–2.21 Å. There are three 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 LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom.
DOI: 10.25625/bxzhaf/hyyfuy
title: Mdomestica.zip.001

description: Raw wing images of M. domestica. Note: Please download all zip files (*.zip.001 to 003) and use 7-Zip (open source free program) to extract the split zip archive.
DOI: 10.17188/1269697
title: Materials Data on Sn(S4I)4 by Materials Project

description: Sn(S)16(I)4 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, thirty-two hydriodic acid molecules, and sixteen octasulfur molecules.
DOI: 10.25625/bxzhaf/mpwcs2
title: Dmelanogaster.zip.002

description: Raw wing images of D. melanogaster. Note: Please download all zip files (*.zip.001 to 004) and use 7-Zip (open source free program) to extract the split zip archive.
DOI: 10.17188/1269698
title: Materials Data on B5Pb2ClO9 by Materials Project

description: Pb2B5O9Cl crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.96 Å. There are one shorter (3.02 Å) and one longer (3.10 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.16 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Pb–Cl bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pb2+ atoms.
DOI: 10.25625/bxzhaf/rufxau
title: MR_Natalia_wings_final_944.tps

description: tps landmark file containing landmark coordinates for all three species.
DOI: 10.17188/1269699
title: Materials Data on LiAlB2O5 by Materials Project

description: LiAlB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one B3+ atom.
DOI: 10.25625/bxzhaf/cth2xa
title: list_images_MR_Natalia_wings_final_944.tab

description: List of images used for the shape analysis
DOI: 10.17188/1269700
title: Materials Data on Ba2Nb2TeO10 by Materials Project

description: Ba2Nb2TeO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent NbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.32 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.92 Å) and four longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom.
DOI: 10.25625/bxzhaf
title: Replication Data for: Shape Analysis

description: This repository contains raw images of wings, tps landmark files, MorphoJ project files and scripts summarizing the statistical analyses.
DOI: 10.17188/1269701
title: Materials Data on Na4Zr2(GeO4)3 by Materials Project

description: Na4Zr2(GeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three 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 2.51–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids.
DOI: 10.17188/1269702
title: Materials Data on Sr3CaRu2O9 by Materials Project

description: Sr3CaRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.25 Å) and four longer (2.28 Å) Ca–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru5+ atoms.
DOI: 10.17188/1269703
title: Materials Data on Li4Ga3Si3IO12 by Materials Project

description: Li4Ga3Si3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one I1- atom to form distorted LiIO3 tetrahedra that share corners with three equivalent LiIO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.02 Å. The Li–I bond length is 2.86 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1269704
title: Materials Data on Cs2As2OF10 by Materials Project

description: Cs2As2OF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.37 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.81 Å. All As–F bond lengths are 1.79 Å. In the second As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and 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 two equivalent Cs1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom.
DOI: 10.17188/1269705
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 linear geometry to two equivalent Si4+ atoms.