cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701263
title: Materials Data on U5B4Rh15 by Materials Project

description: U5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.85–3.02 Å. In the second U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.96–3.00 Å. In the third U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All U–Rh bond lengths are 2.98 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Rh–B bond length is 2.00 Å. In the second Rh site, Rh is bonded to four equivalent U and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.11 Å) and one longer (2.22 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.15 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fifth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Rh–B bond lengths are 2.11 Å. In the sixth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1701264
title: Materials Data on AlSiNi6 by Materials Project

description: Ni6AlSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiAl2Si2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Si2Ni8 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Si bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Si atoms to form NiAl2Si2Ni8 cuboctahedra that share corners with twelve equivalent NiAl2Si2Ni8 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.45 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.
DOI: 10.17188/1701265
title: Materials Data on P2W2O11 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: 10.17188/1701266
title: Materials Data on Li3Fe2Ni5O12 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: 10.6084/m9.figshare.13489443
title: S5. Sedimentary geochemistry - data from Bialik et al. (2018)

description: geochemical and sedimentological information from a section carried out on Albian carbonate sequence. A summary of analyses is presented below, but codes and full results of each step are provided in Bialik <i>et al</i>. (2020).
DOI: 10.17188/1701267
title: Materials Data on NbAl6Mo by Materials Project

description: NbMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlNb2Al8Mo2 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.89 Å) Nb–Al bond lengths. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb2Al8Mo2 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with ten AlNb4Al8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.84 Å) Mo–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Mo and eight equivalent Al atoms. All Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlNb2Al8Mo2 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Nb, two equivalent Mo, and eight Al atoms to form distorted AlNb2Al8Mo2 cuboctahedra that share corners with twelve equivalent AlNb2Al8Mo2 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, edges with twelve AlNb4Al8 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.71 Å.
DOI: 10.17188/1701268
title: Materials Data on Ti2H2O3 by Materials Project

description: Ti2H2O3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ti2H2O3 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.10 Å) and three longer (2.15 Å) Ti–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti2+ and one H1+ atom. In the second O2- site, O2- is bonded to six equivalent Ti2+ atoms to form edge-sharing OTi6 octahedra.
DOI: 10.17188/1701269
title: Materials Data on Ta2V3Si by Materials Project

description: Ta2V3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Si atoms. There are three shorter (3.04 Å) and one longer (3.15 Å) Ta–Ta bond lengths. There are six shorter (2.93 Å) and three longer (2.96 Å) Ta–V bond lengths. All Ta–Si bond lengths are 2.91 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Si atoms to form distorted VTa6V4Si2 cuboctahedra that share corners with four equivalent SiTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent VTa6V4Si2 cuboctahedra, faces with six equivalent SiTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.53 Å) V–V bond lengths. Both V–Si bond lengths are 2.55 Å. Si is bonded to six equivalent Ta and six equivalent V atoms to form SiTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent SiTa6V6 cuboctahedra, faces with two equivalent SiTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Si2 cuboctahedra.
DOI: 10.17188/1701270
title: Materials Data on CeIn7Cu5 by Materials Project

description: CeCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Ce–Cu bond distances ranging from 3.51–3.71 Å. There are a spread of Ce–In bond distances ranging from 3.21–3.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.70–2.81 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.03 Å. In the second Cu site, Cu is bonded to two equivalent Ce, four equivalent Cu, and six In atoms to form distorted edge-sharing CuCe2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.80–2.94 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Ce, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 2.99–3.20 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Ce, six Cu, and three In atoms. Both In–In bond lengths are 3.36 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Ce, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.02–3.16 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, five Cu, and five In atoms.
DOI: 10.17188/1701271
title: Materials Data on BeGeO3 by Materials Project

description: BeGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.75 Å. Ge4+ is bonded to twelve equivalent O2- atoms to form GeO12 cuboctahedra that share corners with twelve equivalent GeO12 cuboctahedra, faces with six equivalent GeO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ge–O bond lengths are 2.48 Å. O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Ge4+ atoms.
DOI: 10.17188/1701272
title: Materials Data on Ti4Co4Ge7 by Materials Project

description: Ti4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.58–2.93 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.60–2.81 Å. Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Ti and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Ti, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Ge–Ge bond lengths.
DOI: 10.17188/1701273
title: Materials Data on Th3Si2 by Materials Project

description: Th3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Si atoms. All Th–Si bond lengths are 3.16 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.09 Å) and four longer (3.15 Å) Th–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Th and one Si atom. The Si–Si bond length is 2.50 Å.
DOI: 10.17188/1701275
title: Materials Data on Co6O5F7 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: 10.17188/1701276
title: Materials Data on K2DyNb5O15 by Materials Project

description: K2DyNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. Dy3+ is bonded to twelve O2- atoms to form DyO12 cuboctahedra that share faces with two equivalent DyO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.56 Å) and eight longer (2.69 Å) Dy–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms.
DOI: 10.6084/m9.figshare.13490250
title: S2. Number of mentions

description: Mentions of "ordination", "DCA", "PCA" and "NMDS" in Earth sciences journals
DOI: 10.6084/m9.figshare.13490250.v1
title: S2. Number of mentions

description: Mentions of "ordination", "DCA", "PCA" and "NMDS" in Earth sciences journals
DOI: 10.17188/1701277
title: Materials Data on MgNiO2 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: 10.17188/1701278
title: Materials Data on LiVPO5 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: 10.17188/1701279
title: Materials Data on Li6NbCo3(PO4)6 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: 10.17188/1701280
title: Materials Data on K2Be2NiH6F8 by Materials Project

description: (KBeHF4)2NiH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two NiH4 clusters and one KBeHF4 framework. In each NiH4 cluster, Ni2+ is bonded in a square co-planar geometry to four H atoms. All Ni–H bond lengths are 1.57 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to one Ni2+ and one H atom. The H–H bond length is 0.82 Å. In the second H site, H is bonded in a 1-coordinate geometry to one Ni2+ and one H atom. In the KBeHF4 framework, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.69 Å. Be2+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.47–2.22 Å. H is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.99 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one H atom.
DOI: 10.17188/1701281
title: Materials Data on Sr2MnMoO6 by Materials Project

description: Sr2MnMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.59 Å) and four longer (2.85 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mo–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.15 Å) and four longer (2.17 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Mn2+ atom.
DOI: 10.17188/1701282
title: Materials Data on Mn(GeO3)2 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: 10.17188/1701283
title: Materials Data on BaBiBrO2 by Materials Project

description: BaBiO2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBiO2Br sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.62 Å. All Ba–Br bond lengths are 3.48 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBa2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.