cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696128
title: Materials Data on MgSiNiO4 by Materials Project

description: MgNiSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.07–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ni2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Ni2+, and one Si4+ atom.
DOI: 10.17188/1696129
title: Materials Data on FeNiGe by Materials Project

description: FeNiGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 12-coordinate geometry to two equivalent Fe, six equivalent Ni, and six equivalent Ge atoms. Both Fe–Fe bond lengths are 2.54 Å. All Fe–Ni bond lengths are 2.67 Å. All Fe–Ge bond lengths are 2.67 Å. Ni is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Ge atoms. There are three shorter (2.35 Å) and two longer (2.54 Å) Ni–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Ni atoms.
DOI: 10.17188/1696130
title: Materials Data on Rb2HgAsBr6 by Materials Project

description: Rb2HgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Rb–Br bond lengths are 3.98 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. As2+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.68 Å. Br1- is bonded to four equivalent Rb1+, one Hg2+, and one As2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1696131
title: Materials Data on Y11(In3Si2)2 by Materials Project

description: Y11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing YIn4Si3 pentagonal bipyramids. There are two shorter (3.38 Å) and two longer (3.43 Å) Y–In bond lengths. There are a spread of Y–Si bond distances ranging from 3.07–3.22 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) Y–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Y–Si bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.31 Å) and two longer (3.46 Å) Y–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Y–Si bond lengths. In the fourth Y site, Y is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.44 Å) Y–In bond lengths. The Y–Si bond length is 3.51 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Y and four In atoms. Both In–In bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1696132
title: Materials Data on ScPbAu2 by Materials Project

description: ScAu2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAu2Pb ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.55 Å. Au is bonded in a linear geometry to one Sc and one Pb atom. The Au–Pb bond length is 2.77 Å. Pb is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1696133
title: Materials Data on Li2CeGa by Materials Project

description: Li2CeGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Ga atoms. All Li–Ce bond lengths are 2.93 Å. All Li–Ga bond lengths are 2.93 Å. Ce is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ga atoms. All Ce–Ga bond lengths are 3.38 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Ce atoms.
DOI: 10.17188/1696135
title: Materials Data on VCr2O6 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: 10.17188/1696137
title: Materials Data on Li4Mn3Fe3(CoO8)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: 10.17188/1696138
title: Materials Data on LuCoGe by Materials Project

description: LuCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ge atoms. There are a spread of Lu–Co bond distances ranging from 2.86–3.13 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–3.04 Å. Co is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.43–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Co atoms.
DOI: 10.17188/1696139
title: Materials Data on Nd2NiGe3 by Materials Project

description: Nd2NiGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Ni and nine Ge atoms to form a mixture of face and edge-sharing NdNi3Ge9 cuboctahedra. All Nd–Ni bond lengths are 3.12 Å. There are three shorter (3.12 Å) and six longer (3.30 Å) Nd–Ge bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.45 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ge atoms.
DOI: 10.17188/1696140
title: Materials Data on Sm2Mn2O7 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: 10.17188/1696141
title: Materials Data on Li2MnN2 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: 10.17188/1696142
title: Materials Data on KSm3O6 by Materials Project

description: SmKSm2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two samarium molecules; four water molecules; and one KSm2O4 sheet oriented in the (0, 0, 1) direction. In the KSm2O4 sheet, K is bonded in a square co-planar geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. Sm is bonded in a linear geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.02 Å. O is bonded in a linear geometry to one K and one Sm atom.
DOI: 10.17188/1696143
title: Materials Data on MgZn by Materials Project

description: MgZn is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Zn atoms. All Mg–Zn bond lengths are 2.86 Å. Zn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1696144
title: Materials Data on BaMg6Si by Materials Project

description: BaMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted corner and face-sharing BaMg10Si2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.43–3.73 Å. Both Ba–Si bond lengths are 3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Mg, and one Si atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Si bond length is 2.78 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. There are two shorter (3.25 Å) and four longer (3.33 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, three Mg, and two equivalent Si atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Si bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1696146
title: Materials Data on ZrGaRh by Materials Project

description: ZrRhGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Ga atoms. There are four shorter (2.81 Å) and one longer (2.88 Å) Zr–Rh bond lengths. There are two shorter (2.96 Å) and four longer (3.05 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Rh–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.
DOI: 10.17188/1696147
title: Materials Data on Zn 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: 10.17188/1696148
title: Materials Data on Cu3TeO8 by Materials Project

description: Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.
DOI: 10.17188/1696149
title: Materials Data on SbH2CS(OF3)3 by Materials Project

description: CF3SbH2S(OF2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two fluoroform molecules and two SbH2S(OF2)3 ribbons oriented in the (0, 1, 1) direction. In each SbH2S(OF2)3 ribbon, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.08 Å. The H–F bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1696151
title: Materials Data on K2RbMoF6 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: 10.17188/1696152
title: Materials Data on Nd5Ti4FeO17 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: 10.17188/1696153
title: Materials Data on Rb2TlFeF6 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: 10.17188/1696154
title: Materials Data on HfTaTiB4MoC4 by Materials Project

description: HfTiTaMoB4C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Ti–C bond distances ranging from 2.48–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are a spread of Mo–C bond distances ranging from 2.48–2.50 Å. In the second Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Mo–C bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.65 Å) and one longer (1.68 Å) B–C bond length. In the second B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.65 Å) and two longer (1.66 Å) B–C bond length. In the third B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.64 Å) and two longer (1.66 Å) B–C bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.64–1.67 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, one Ta5+, two Mo3+, and three B atoms. In the second C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, one Ta5+, two Mo3+, and three B atoms. In the third C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, two Ta5+, one Mo3+, and three B atoms. In the fourth C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, two Ta5+, one Mo3+, and three B atoms.
DOI: 10.17188/1696155
title: Materials Data on Cs2KLuCl6 by Materials Project

description: Cs2KLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.98 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Lu3+ atom.
DOI: 10.17188/1696156
title: Materials Data on Li3V3P8O29 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: 10.17188/1696157
title: Materials Data on Li2Mn3WO8 by Materials Project

description: Li2WMn3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All W–O bond lengths are 1.97 Å. Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+2.67+ atoms to form corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Mn+2.67+ atoms.