cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716848
title: Materials Data on Na3VIO13 by Materials Project

description: Na3VO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.43 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded to three Na and one I atom to form a mixture of edge and corner-sharing ONa3I tetrahedra. The O–I bond length is 1.87 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one V, and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded to two equivalent Na, two equivalent V, and one I atom to form distorted ONa2V2I trigonal bipyramids that share a cornercorner with one ONa3I tetrahedra, an edgeedge with one ONa3I tetrahedra, and edges with two equivalent ONa2V2I trigonal bipyramids. The O–I bond length is 1.97 Å. In the eleventh O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.21 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1716849
title: Materials Data on K(IO3)2 by Materials Project

description: K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.97 Å) and one longer (2.14 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two I atoms. There are one shorter (1.91 Å) and one longer (2.27 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.82 Å) and one longer (2.75 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.88 Å) and one longer (2.28 Å) O–I bond lengths. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.37 Å) O–I bond lengths. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.81 Å) and one longer (2.60 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a distorted octahedral geometry to six O atoms. In the fourth I site, I is bonded in a 6-coordinate geometry to six O atoms.
DOI: 10.17188/1716850
title: Materials Data on BeSiNi2 by Materials Project

description: BeNi2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. Both Be–Si bond lengths are 2.65 Å. Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.37 Å. Si4- is bonded in a 10-coordinate geometry to two equivalent Be2+ and eight equivalent Ni1+ atoms.
DOI: 10.17188/1716851
title: Materials Data on Ta2CrRe by Materials Project

description: Ta2CrRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2CrRe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Cr and one Re atom. The Ta–Cr bond length is 2.64 Å. The Ta–Re bond length is 2.30 Å. Cr is bonded in a linear geometry to two equivalent Ta atoms. Re is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1716852
title: Materials Data on HNO3 by Materials Project

description: HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1716853
title: Materials Data on Bi2MoO6 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: 10.17188/1716854
title: Materials Data on ZnIn3AsSe4 by Materials Project

description: ZnIn3AsSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three Se2- atoms to form ZnAsSe3 tetrahedra that share corners with nine InAsSe3 tetrahedra. The Zn–As bond length is 2.50 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.68 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. As3- is bonded in a tetrahedral geometry to one Zn2+ and three In3+ atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1716855
title: Materials Data on Co2P3O10 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: 10.17188/1716856
title: Materials Data on Fe2CoIr by Materials Project

description: Fe2IrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Fe2IrCo ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to one Ir and one Co atom. The Fe–Ir bond length is 2.27 Å. The Fe–Co bond length is 2.22 Å. Ir is bonded in a linear geometry to two equivalent Fe atoms. Co is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1716857
title: Materials Data on Sr2UCu2S5 by Materials Project

description: Sr2UCu2S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.62 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.70 Å) and four longer (2.76 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent US6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent U4+, and one Cu1+ atom. In the third S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Cu1+ atoms to form edge-sharing SSr4Cu2 octahedra.
DOI: 10.17188/1716858
title: Materials Data on VReO4 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: 10.17188/1716859
title: Materials Data on CaO by Materials Project

description: CaO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CaO sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. All Ca–O bond lengths are 2.36 Å. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.
DOI: 10.17188/1716862
title: Materials Data on NaSbTe2 by Materials Project

description: NaSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te2- atoms to form NaTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Te bond lengths are 3.28 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sb–Te bond lengths are 3.11 Å. Te2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716863
title: Materials Data on Fe2SeS by Materials Project

description: Fe2SSe is Caswellsilverite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–S bond lengths. Se2- is bonded to six equivalent Fe2+ atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
DOI: 10.17188/1716864
title: Materials Data on PmTm by Materials Project

description: TmPm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Pm atoms to form TmPm6Tm6 cuboctahedra that share corners with eighteen equivalent TmPm6Tm6 cuboctahedra, edges with six equivalent TmPm6Tm6 cuboctahedra, edges with twelve equivalent PmPm6Tm6 cuboctahedra, faces with eight equivalent TmPm6Tm6 cuboctahedra, and faces with twelve equivalent PmPm6Tm6 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Pm bond lengths are 3.57 Å. Pm is bonded to six equivalent Tm and six equivalent Pm atoms to form PmPm6Tm6 cuboctahedra that share corners with eighteen equivalent PmPm6Tm6 cuboctahedra, edges with six equivalent PmPm6Tm6 cuboctahedra, edges with twelve equivalent TmPm6Tm6 cuboctahedra, faces with eight equivalent PmPm6Tm6 cuboctahedra, and faces with twelve equivalent TmPm6Tm6 cuboctahedra. All Pm–Pm bond lengths are 3.61 Å.
DOI: 10.17188/1716865
title: Materials Data on Ca4Ni4Ge3 by Materials Project

description: Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni atoms.
DOI: 10.17188/1716866
title: Materials Data on MnFeH4O2F5 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: 10.17188/1716867
title: Materials Data on NaCoO2 by Materials Project

description: NaCoO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with twelve equivalent CoO6 octahedra, edges with six equivalent NaO6 octahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.41 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with twelve equivalent NaO6 octahedra, edges with six equivalent CoO6 octahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Co–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co3+ atoms.
DOI: 10.17188/1716868
title: Materials Data on K2HgHCl4 by Materials Project

description: (K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.
DOI: 10.17188/1716869
title: Materials Data on NdGa4Ni by Materials Project

description: NdNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Nd–Ni bond lengths are 3.26 Å. There are a spread of Nd–Ga bond distances ranging from 2.96–3.34 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Nd and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.54 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Nd and six Ga atoms. There are four shorter (2.90 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three equivalent Nd, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 3.04 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Nd, three equivalent Ni, and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.96 Å) Ga–Ga bond lengths.
DOI: 10.17188/1716870
title: Materials Data on Li2TiFe2O5 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: 10.17188/1716871
title: Materials Data on CsMnF4 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: 10.17188/1716872
title: Materials Data on BaTeW2O9 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: 10.17188/1716873
title: Materials Data on LiMnPO4 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: 10.17188/1716875
title: Materials Data on VSi3Mo4 by Materials Project

description: Mo4VSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. V4+ is bonded to four equivalent Si4- atoms to form VSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent VSi4 tetrahedra. All V–Si bond lengths are 2.53 Å. Mo2+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with four equivalent VSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent VSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.57–2.77 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent V4+ and eight equivalent Mo2+ atoms.
DOI: 10.17188/1716877
title: Materials Data on Ti3Se4 by Materials Project

description: Ti3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.57 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.53–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.67+ atoms.
DOI: 10.17188/1716878
title: Materials Data on Li2Ni(SO4)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