cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720727
title: Materials Data on Dy2CoGe4 by Materials Project

description: Dy2CoGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.16 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Dy–Co bond lengths are 3.25 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.26 Å. Co is bonded in a 5-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.33 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Dy, two equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Co, and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms.
DOI: 10.17188/1720728
title: Materials Data on Cr3O5 by Materials Project

description: Cr3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.05 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted edge, corner, and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.07 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.33+ atoms.
DOI: 10.17188/1720729
title: Materials Data on EuS2 by Materials Project

description: EuS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Eu–S bond distances ranging from 2.83–3.32 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Eu–S bond distances ranging from 2.84–3.32 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four Eu3+ and one S+1.50- atom. The S–S bond length is 2.08 Å. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four Eu3+ and one S+1.50- atom. The S–S bond length is 2.08 Å. In the third S+1.50- site, S+1.50- is bonded to five Eu3+ atoms to form a mixture of distorted corner and edge-sharing SEu5 trigonal bipyramids. In the fourth S+1.50- site, S+1.50- is bonded to five Eu3+ atoms to form a mixture of distorted corner and edge-sharing SEu5 trigonal bipyramids.
DOI: 10.21227/rtmq-t937
title: Sharing Information

description: We propose a blockchain-enabled zero trust information sharing protocol. The proposed protocol supports the filtering of fabricated information, and protect participant privacy during information sharing. We then evaluate its performance using a series of experiments.
DOI: 10.17188/1720731
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one CeSe2 ribbon oriented in the (1, 0, 0) direction. Ce4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.75 Å) and two longer (2.77 Å) Ce–Se bond lengths. Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1720732
title: Materials Data on Li3MnPCO7 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: 10.17188/1720733
title: Materials Data on TiNi by Materials Project

description: NiTi is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.89 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three Ti and eight Ni atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.45–2.94 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.48–2.91 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.81 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.80 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.49–2.81 Å. In the seventh Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.48–2.80 Å. In the eighth Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.48–2.79 Å. In the ninth Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.48–2.79 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 11-coordinate geometry to eight Ti and three Ni atoms. All Ni–Ni bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and three Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.74–2.76 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and one Ni atom.
DOI: 10.17188/1720734
title: Materials Data on RbS by Materials Project

description: RbS crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent Rb1+ and eight equivalent S1- atoms. Both Rb–Rb bond lengths are 3.04 Å. There are four shorter (3.44 Å) and four longer (3.45 Å) Rb–S bond lengths. S1- is bonded in a 10-coordinate geometry to eight equivalent Rb1+ and two equivalent S1- atoms. Both S–S bond lengths are 3.04 Å.
DOI: 10.17188/1720735
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.19 Å) and three longer (3.21 Å) Mg–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two MgMg6Cd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent MgMg6Cd6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with eighteen CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1720736
title: Materials Data on Zr5Ir2Os by Materials Project

description: Zr5OsIr2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Os and four Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are three shorter (2.83 Å) and one longer (2.84 Å) Zr–Ir bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Zr–Os bond lengths. There are one shorter (2.84 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are one shorter (2.90 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 3.08 Å. There are a spread of Zr–Ir bond distances ranging from 2.80–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.80–3.06 Å. Os is bonded in a 9-coordinate geometry to nine Zr atoms. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1720737
title: Materials Data on SnCCl3 by Materials Project

description: CSnCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one SnCl3 framework. In the SnCl3 framework, Sn is bonded to six equivalent Cl atoms to form corner-sharing SnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two equivalent Sn atoms.
DOI: 10.17188/1720738
title: Materials Data on TiCrAs by Materials Project

description: TiCrAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Cr and five As atoms. There are two shorter (2.79 Å) and four longer (2.88 Å) Ti–Cr bond lengths. There are four shorter (2.61 Å) and one longer (2.68 Å) Ti–As bond lengths. Cr is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.38 Å) and two longer (2.50 Å) Cr–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Cr atoms.
DOI: 10.17188/1720739
title: Materials Data on NaCu3SnSe4 by Materials Project

description: NaCu3SnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.76 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.60 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Na1+, three equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1720740
title: Materials Data on Ca2CuAs2(H2O5)2 by Materials Project

description: Ca2CuAs2(H2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–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 Ca2+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom.
DOI: 10.17188/1720741
title: Materials Data on SbH36S4N11 by Materials Project

description: (NH3)8(NH4)3SbS4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, six ammonium molecules, and two SbS4 clusters. In each SbS4 cluster, Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1720742
title: Materials Data on Mg3Cu2(Si2O7)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: 10.17188/1720743
title: Materials Data on Co2H36Pt3(NCl)12 by Materials Project

description: (Co(NH3)6)2(PtCl4)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two azane;cobalt molecules and three platinum(iv) chloride molecules.
DOI: 10.17188/1720744
title: Materials Data on NdNiAs by Materials Project

description: NdNiAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing NdAs6 pentagonal pyramids. All Nd–As bond lengths are 3.13 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.39 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1720745
title: Materials Data on Ca8TiMn7O20 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: 10.17188/1720746
title: Materials Data on Mn5FeO12 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: 10.17188/1720748
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.66–4.13 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.28–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1720749
title: Materials Data on Na2MnPCO7 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: 10.17188/1720750
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is beta Polonium-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1720751
title: Materials Data on Si4Mo2P4O23 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