cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739579
title: Materials Data on CuH2(CO2)2 by Materials Project

description: Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.49 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C2+ atom.
DOI: 10.17188/1739580
title: Materials Data on Dy3(CoGe2)2 by Materials Project

description: Dy3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Dy–Co bond distances ranging from 2.88–3.22 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.33 Å. Co is bonded in a 4-coordinate geometry to four equivalent Dy and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.99 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Dy, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.
DOI: 10.17188/1739581
title: Materials Data on Nd2Co by Materials Project

description: Nd2Co is Cubic Laves structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing NdNd6Co6 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.10–3.14 Å. There are a spread of Nd–Co bond distances ranging from 3.63–3.69 Å. Co is bonded in a 12-coordinate geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1739582
title: Materials Data on Li10Ni4O9 by Materials Project

description: Li10Ni4O9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five equivalent NiO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ni2+ atoms to form ONi4 tetrahedra that share corners with eight equivalent OLi4Ni2 octahedra and corners with four equivalent OLi6Ni pentagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O2- site, O2- is bonded to six Li1+ and one Ni2+ atom to form distorted OLi6Ni pentagonal bipyramids that share corners with two equivalent OLi4Ni2 octahedra, a cornercorner with one ONi4 tetrahedra, edges with four equivalent OLi4Ni2 octahedra, and edges with five equivalent OLi6Ni pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ni2+ atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent OLi4Ni2 octahedra, corners with two equivalent OLi6Ni pentagonal bipyramids, corners with two equivalent ONi4 tetrahedra, edges with two equivalent OLi4Ni2 octahedra, and edges with four equivalent OLi6Ni pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1739583
title: Materials Data on Eu by Materials Project

description: Eu is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Eu atoms to form a mixture of face, edge, and corner-sharing EuEu12 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.80–3.97 Å.
DOI: 10.17188/1739584
title: Materials Data on NaV(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: 10.17188/1739585
title: Materials Data on UPBrO6 by Materials Project

description: UPO6Br crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one UPO6 framework. In the UPO6 framework, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.28 Å. P3+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P3+ atom.
DOI: 10.17188/1739587
title: Materials Data on K3Dy by Materials Project

description: K3Dy is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Dy atoms. All K–K bond lengths are 4.21 Å. All K–Dy bond lengths are 4.21 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Dy is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.15468/cpbzpu
title: Notes on the poorly known Anoplophora species, with description of one new species from South China (Coleoptera, Cerambycidae, Lamiinae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Bi, Wen-Xuan, Chen, Chang-Chin, Ohbayashi, Nobuo (2020): Notes on the poorly known Anoplophora species, with description of one new species from South China (Coleoptera, Cerambycidae, Lamiinae). Zootaxa 4853 (2): 265-274, DOI: https://doi.org/10.11646/zootaxa.4853.2.7
DOI: 10.17188/1739589
title: Materials Data on ZnInIr2 by Materials Project

description: Ir2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2ZnIn ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Zn and one In atom. The Ir–Zn bond length is 2.50 Å. The Ir–In bond length is 2.56 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms. In is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1739590
title: Materials Data on Mn3NiP2 by Materials Project

description: Mn3NiP2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ni and four P atoms to form a mixture of distorted edge and corner-sharing MnNi2P4 tetrahedra. Both Mn–Ni bond lengths are 2.57 Å. There are a spread of Mn–P bond distances ranging from 2.21–2.25 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Ni and five P atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.38–2.52 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Ni and five P atoms. There are two shorter (2.65 Å) and two longer (2.71 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.47–2.54 Å. Ni is bonded in a 12-coordinate geometry to eight Mn and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms.
DOI: 10.17188/1739591
title: Materials Data on Rb5(TmI4)3 by Materials Project

description: Rb5(TmI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent I atoms. All Rb–I bond lengths are 3.74 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Rb–I bond distances ranging from 3.65–3.93 Å. Tm is bonded to six I atoms to form edge-sharing TmI6 octahedra. There are a spread of Tm–I bond distances ranging from 3.05–3.09 Å. There are three inequivalent I sites. In the first I site, I is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing IRb2Tm2 trigonal pyramids. In the second I site, I is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third I site, I is bonded in a 5-coordinate geometry to four Rb and one Tm atom.
DOI: 10.17188/1739592
title: Materials Data on CaC2 by Materials Project

description: CaC2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ethyne molecules and four methylidenecalcium molecules.
DOI: 10.17188/1739593
title: Materials Data on YbEu2TaO6 by Materials Project

description: YbEu2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.18 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.95 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to one Yb3+, four equivalent Eu2+, and one Ta5+ atom.
DOI: 10.17188/1739594
title: Materials Data on CoCuP2O7 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: 10.17188/1739595
title: Materials Data on Fe2Pb3F12 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: 10.17188/1739596
title: Materials Data on ZrTi(PbO3)2 by Materials Project

description: ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.
DOI: 10.17188/1739597
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.40 Å. There are a spread of Mg–Bi bond distances ranging from 3.21–3.39 Å. Bi is bonded in a 12-coordinate geometry to ten equivalent Mg atoms.
DOI: 10.17188/1739598
title: Materials Data on Li5V3P8O29 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: 10.17188/1739599
title: Materials Data on LiGePt2 by Materials Project

description: LiPt2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Li–Pt bond lengths are 2.64 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Ge3+ atoms. All Pt–Ge bond lengths are 2.64 Å. Ge3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1739600
title: Materials Data on Ca3Lu by Materials Project

description: Ca3Lu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Lu atoms to form CaCa8Lu4 cuboctahedra that share corners with four equivalent LuCa12 cuboctahedra, corners with fourteen equivalent CaCa8Lu4 cuboctahedra, edges with six equivalent LuCa12 cuboctahedra, edges with twelve equivalent CaCa8Lu4 cuboctahedra, faces with four equivalent LuCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Lu4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.67–3.84 Å. There are two shorter (3.75 Å) and two longer (3.76 Å) Ca–Lu bond lengths. Lu is bonded to twelve equivalent Ca atoms to form LuCa12 cuboctahedra that share corners with six equivalent LuCa12 cuboctahedra, corners with twelve equivalent CaCa8Lu4 cuboctahedra, edges with eighteen equivalent CaCa8Lu4 cuboctahedra, faces with eight equivalent LuCa12 cuboctahedra, and faces with twelve equivalent CaCa8Lu4 cuboctahedra.
DOI: 10.17188/1739601
title: Materials Data on K2Zr2NiH12(OF2)6 by Materials Project

description: K2Zr2NiH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.94 Å) and one longer (3.24 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–3.17 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.20 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Zr4+ atom.
DOI: 10.17188/1739602
title: Materials Data on CsLiTa(PO4)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: 10.17188/1739603
title: Materials Data on Cs2Mn2Be3F12 by Materials Project

description: Cs2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.36 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Be2+, and one Mn2+ atom.
DOI: 10.17188/1739604
title: Materials Data on LiY3Si2(O4F)2 by Materials Project

description: LiY3(SiO4)2F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.50 Å. Both Y–F bond lengths are 2.25 Å. In the second Y3+ site, Y3+ is bonded to six O2- and one F1- atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, an edgeedge with one YO6F pentagonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. The Y–F bond length is 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6F pentagonal bipyramids and an edgeedge with one YO6F pentagonal bipyramid. 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 two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms.
DOI: 10.17188/1739607
title: Materials Data on CoSeO3 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