cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/8nvwxs97xf.1
title: Transcriptomic profiling of SARS-CoV-2 infected human cell lines identifies HSP90 as target for COVID-19 therapy, Wyler et al.

description: This dataset contains supplementary data tables for the publication "Transcriptomic profiling of SARS-CoV-2 infected human cell lines identifies HSP90 as target for COVID-19 therapy" in iScience. The following tables are available: Supplementary Table S3 (file SupplementaryTable3.xlsx): Number of sequencing reads spanning junctions in the viral RNA, separated by virus, junction, and sample. Supplementary Data SD1 (file AEC_SARSCoV2_17AAG_readcounts.tsv.gz): readcounts per gene from the RNA-sequencing data for the airway epithelial cells
DOI: 10.17188/1270559
title: Materials Data on Zn(PO3)2 by Materials Project

description: Zn(PO3)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are four 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 ZnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 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 distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1270560
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Anatase-like structured and crystallizes in the cubic Fm-3c 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 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 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 distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270561
title: Materials Data on Na2Ge4O9 by Materials Project

description: Na2Ge4O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.79 Å) and two longer (1.82 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted corner-sharing ONa2Ge2 tetrahedra.
DOI: 10.17188/1270562
title: Materials Data on Hg3ClO by Materials Project

description: Hg3OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (2.95 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.69 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.62 Å. In the third Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.18 Å. There are one shorter (2.97 Å) and one longer (3.22 Å) Hg–Cl bond lengths. In the fourth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.34 Å) and one longer (2.41 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.21 Å. In the fifth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. There are one shorter (2.24 Å) and one longer (2.52 Å) Hg–O bond lengths. The Hg–Cl bond length is 2.99 Å. In the sixth Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.18 Å. There are a spread of Hg–Cl bond distances ranging from 3.05–3.49 Å. In the seventh Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Cl bond length is 2.91 Å. In the eighth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.22 Å. There are one shorter (2.87 Å) and one longer (3.12 Å) Hg–Cl bond lengths. In the ninth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.15 Å. The Hg–Cl bond length is 2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg1+ atoms to form distorted edge-sharing OHg4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg1+ atoms.
DOI: 10.17188/1270563
title: Materials Data on Zn4SiTePbO10 by Materials Project

description: Zn4PbSiTeO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te6+ atom.
DOI: 10.17188/1270564
title: Materials Data on Pr3S3N by Materials Project

description: Pr3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing PrS5N octahedra. The Pr–N bond length is 2.31 Å. There are a spread of Pr–S bond distances ranging from 2.88–3.11 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.41 Å. There are a spread of Pr–S bond distances ranging from 2.89–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–S bond distances ranging from 2.86–3.18 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SPr6 octahedra, corners with two equivalent SPr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with three equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 14–42°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with five equivalent SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SPr6 octahedra, edges with four equivalent SPr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with five equivalent SPr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SPr6 octahedra, an edgeedge with one SPr5 square pyramid, and edges with two equivalent NPr4 tetrahedra.
DOI: 10.17188/1270565
title: Materials Data on LiYSiO4 by Materials Project

description: LiYSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom.
DOI: 10.17632/hy767fh3rx.2
title: Artificial Neural Network for Predicting Global Sub-Daily Tropospheric Wet Delay

description: These are the full results from "Artificial Neural Network for Predicting global sub-daily Tropospheric Wet Delay" for the selected 505 stations. They are divided into: 1- Raw time series of the 505 stations for (ZWD, Pressure, Temperature and Integrated Water Vapour). 2- The R values between the actual and the predicted ZWD. 3- The Predicted and actual ZWD. 4- The difference between the actual and predicted ZWD. 5- the inputs files for the ANN processing (the time series in dat format).
DOI: 10.17188/1270566
title: Materials Data on CaFeClO2 (SG:12) 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: 10.17188/1270567
title: Materials Data on LiUAsO6 by Materials Project

description: LiUAsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three UO6 octahedra, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one As5+ atom.
DOI: 10.17188/1270568
title: Materials Data on Tl2Cu3(SeO3)6 by Materials Project

description: Cu3Tl2(SeO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.82 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and one Se+4.67+ atom.
DOI: 10.17188/1270569
title: Materials Data on Hg3AsBrO4 by Materials Project

description: Hg3AsO4Br crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.29–2.77 Å. The Hg–Br bond length is 2.95 Å. As3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one As3+ atom. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17632/gxcptgc798.1
title: Exploring farmers’ attitudes and determinants of dairy calf welfare in an expanding dairy sector_Supplemental File_S1

description: Supplemental File (survey) for the manuscript titled "Exploring farmers' attitudes and determinants of dairy calf welfare in an expanding dairy sector"
DOI: 10.17188/1270570
title: Materials Data on BaSbSe2F by Materials Project

description: BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Sb3+, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.54–3.63 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra.
DOI: 10.17188/1270571
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are nine 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two 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.