DOI: 10.5061/dryad.jq2bvq89m
title: X-ray diffraction data, crystallographic information file, infrared spectra, and LA-ICP-MS depthprofiles of davemaoite

description: Calcium silicate perovskite, CaSiO3, is arguably the most geochemically
 important phase in the lower mantle, because it concentrates elements that
 are incompatible in the upper mantle, including the heat-generating
 elements thorium and uranium, which have half-lives longer than the
 geologic history of Earth. We report CaSiO3-perovskite as an approved
 mineral (IMA2020-12a) with the name davemaoite. The natural specimen of
 davemaoite proves the existence of compositional heterogeneity within the
 lower mantle. Our observations indicate that davemaoite also hosts
 potassium in addition to uranium and thorium in its structure. Hence, the
 regional and global abundances of davemaoite influence the heat budget of
 the deep mantle, where the mineral is thermodynamically stable.
description: Uploaded data include X-ray powder diffraction data, a cif-file,
 infrared spectra, calculated IR-active mode zone center energies, and
 LA-ICP-MS depth profiles. Micro-diffraction and -Xray
 fluorescence maps were collected with a 50degree incidence angle onto the
 planoparallel specimen while LA-ICP-MS depth profiles, IR transmission-
 and Raman spectra were collected at 90degree (= normal)
 incidence. Details of data collection and analysis are
 provided in (1, 2). <strong>LA-ICP-MS
 data:</strong> The excel
 sheet contains the depth profiles (cps versus analysis time) of the
 inclusion (analysis #14), of the same diamond (analysis #15), of a diamond
 blank, and of the standard (GSE-1G). The laser was turned on multiple
 times at some spots, which can be seen in the 12C signal. Among all
 measured elements only Si and P posed specific issues because of a high
 background level, most likely because the active laser excited Si and P in
 the sample chamber. We removed the Si and P background by using the
 <sup>28</sup>Si/<sup>12</sup>C and
 <sup>31</sup>P/<sup>12</sup>C ratios measured on
 the diamond anvil. That is, the Si and P signals were normalized by
 <sup>12</sup>C and the signal level in the diamond blank was
 taken as background level. The uncertainty associated with the
 particular element Si obviously does not affect the X/Ca ratios obtained
 from our LA-ICP-MS measurement, where X represent for cations other than
 Si. The Si content of davemaoite is constrained by charge balance (see
 supplement in (Tschauner et al. <em>Science</em>
 <strong>374</strong>, 891-894, 2021). Consequently, the large
 standard deviation for Si only affects the Si content of coexisting iron
 that is subject to large variation (see table S1 in ref. 2).
 <strong>X-ray diffraction raw
 data:</strong> The
 data are in tif format. The frames are labeled ‘GRR1518’ but they were
 taken from specimen GRR1507 (1). Frames were collected in a grid scan
 around the area of the inclusion and in transmission geometry
 (1). The
 'poni'-file gives the calibration parameters. Frame # 139 was used for background
 subtraction, that is: as frame, pixel by pixel, and not after
 integration. A
 zero-intensity low pass was used for noise suppression in the frames after
 background-frame subtraction and prior integration. Remnant diamond single
 crystal signal and spurious secondary diamond reflections (Umweg-anregung)
 were masked prior integration. In the frames four different types of
 signal occur: 1) only diamond, 2) a serpentine-group mineral, similar to
 lizardite at a few GPa compression. Some frames show diffraction of
 calcite or an isotypic carbonate along with lizardite and in some frames
 there is signal of alpha-Fe. 3) davemaoite, iron, and wuestite. 4)
 magnetite or chromite. Signal of magnetite/chromite overlaps with
 davemaoite + iron + wuestite, but is from a different depth because no
 micro-Raman- and IR-signal was obtained from magnetite (1). Signal from
 lizardite +/- carbonate does not overlap with davemaoite. Calcite (or an
 isotypic carbonate) and lizardite are much deeper inside the diamond than
 davemaoite because no Raman-signal was detected (1,2). Davemaoite was
 observed in frames 127-130 and 146-149. Frames 146 to 148 were added and integrated
 for assessment of the structure of davemaoite using Le Bail extraction of
 |F(hkl)| and subsequent reversed Monte Carlo optimization of the
 perovskite model against the observed |Fhkl| with (1) and without symmetry
 bias (2). Alternative phase
 mixture models are discussed in (2) and are statistically significantly
 worse. 1) O. Tschauner et al. Discovery of
 davemaoite, CaSiO<sub>3</sub>-perovskite, as a mineral from
 the lower mantle. <em>Science</em>
 <strong>374</strong>, 891-894 (2021).
 2) O. Tschauner et al. Response to the
 Technical Comment by Michael Walter et al. on <em>Science</em>
 <strong>374</strong>, 891-894 (2021).
description: This submission contains one Crystallographic Information File
 (.cif), one data sheet of integrated diffraction patterns and infrared
 spectra (.xls), a data sheet of LA-ICP-MS data which is explained above, a
 set of diffraction image frames which is explained above, and the
 diffraction data calibration file. Detailed explanation is given in the
 accompanying Readme file (.txt)