cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709814
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.37–3.53 Å. There are a spread of Mg–Y bond distances ranging from 3.24–3.43 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are two shorter (3.30 Å) and two longer (3.50 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.33–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with two equivalent MgY6Mg6 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.50 Å. There are a spread of Mg–Y bond distances ranging from 3.42–3.51 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY6Mg6 cuboctahedra, edges with five YY6Mg6 cuboctahedra, faces with four equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.53 Å. In the second Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with two equivalent MgY6Mg6 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with five equivalent MgY6Mg6 cuboctahedra, and faces with eight YY7Mg5 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.50 Å) Y–Y bond lengths. In the third Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with three equivalent MgY6Mg6 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, faces with three equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.50 Å.
DOI: 10.17188/1709815
title: Materials Data on Li2Mn3SbO8 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: 10.17188/1709816
title: Materials Data on Li3Mn(OF)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: 10.17188/1709817
title: Materials Data on Zn2InCuTe4 by Materials Project

description: CuZn2InTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Zn–Te bond lengths are 2.68 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. Te2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing TeZn2InCu tetrahedra.
DOI: 10.17188/1709818
title: Materials Data on CeSbAu by Materials Project

description: CeAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent Sb2- atoms to form distorted edge-sharing CeSb6 octahedra. All Ce–Sb bond lengths are 3.27 Å. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to six equivalent Au1- and six equivalent Sb2- atoms. All Ce–Au bond lengths are 3.09 Å. All Ce–Sb bond lengths are 3.54 Å. Au1- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Sb2- atoms. All Au–Sb bond lengths are 2.82 Å. Sb2- is bonded in a 6-coordinate geometry to six Ce3+ and three equivalent Au1- atoms.
DOI: 10.17188/1709819
title: Materials Data on Cs2BiPWO8 by Materials Project

description: Cs2WBiPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.43 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.75 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one W6+, and one Bi3+ atom.
DOI: 10.17188/1709820
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four O2 ribbons oriented in the (1, 0, 0) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.53 Å.
DOI: 10.17188/1709821
title: Materials Data on Tb2Ni7 by Materials Project

description: Ni7Tb2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.13 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb5Ni7 cuboctahedra, edges with ten NiTb5Ni7 cuboctahedra, and faces with ten NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.47 Å. In the fourth Ni site, Ni is bonded to five Tb and seven Ni atoms to form distorted NiTb5Ni7 cuboctahedra that share corners with seventeen NiTb6Ni6 cuboctahedra, edges with eight NiTb4Ni8 cuboctahedra, and faces with fourteen NiTb6Ni6 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms.
DOI: 10.17188/1709822
title: Materials Data on LaCo8Si5 by Materials Project

description: LaCo8Si5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si+2.40- atoms. All La–Si bond lengths are 3.20 Å. There are two inequivalent Co+1.12+ sites. In the first Co+1.12+ site, Co+1.12+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.30–2.47 Å. In the second Co+1.12+ site, Co+1.12+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.50 Å. There are two inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to two equivalent La3+, eight Co+1.12+, and one Si+2.40- atom. The Si–Si bond length is 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a cuboctahedral geometry to eight Co+1.12+ and four equivalent Si+2.40- atoms.
DOI: 10.17188/1709824
title: Materials Data on Th4Cu6Sn7 by Materials Project

description: Th4Cu6Sn7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.22 Å) and four longer (3.40 Å) Th–Sn bond lengths. In the second Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.38 Å) Th–Sn bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. There are four shorter (3.00 Å) and four longer (3.23 Å) Th–Cu bond lengths. All Th–Sn bond lengths are 3.42 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.40 Å) Th–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.59 Å) Th–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Th and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Th and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.70 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms.
DOI: 10.17188/1709825
title: Materials Data on YSe2 by Materials Project

description: YSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Y–Se bond distances ranging from 2.80–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeY4 trigonal pyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Se+1.50- atom. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1709826
title: Materials Data on BaCd2Pt by Materials Project

description: BaPtCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to three equivalent Pt and ten equivalent Cd atoms. There are one shorter (3.20 Å) and two longer (3.35 Å) Ba–Pt bond lengths. There are a spread of Ba–Cd bond distances ranging from 3.58–3.75 Å. Pt is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Cd atoms. There are four shorter (2.89 Å) and two longer (2.91 Å) Pt–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to five equivalent Ba and three equivalent Pt atoms.
DOI: 10.17188/1709827
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.84–2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1709828
title: Materials Data on MgTiNb2(PbO3)4 by Materials Project

description: MgTiNb2(PbO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms.
DOI: 10.17188/1709829
title: Materials Data on Ba(InPt)2 by Materials Project

description: Ba(PtIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Ba–Pt bond lengths are 3.55 Å. Pt2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, one Pt2-, and four equivalent In1+ atoms. The Pt–Pt bond length is 2.74 Å. All Pt–In bond lengths are 2.80 Å. In1+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing InPt4 tetrahedra.
DOI: 10.17188/1709830
title: Materials Data on EuAsS by Materials Project

description: EuAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Eu–As bond distances ranging from 3.35–3.49 Å. There are a spread of Eu–S bond distances ranging from 2.83–2.87 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent As1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) As–As bond lengths. S2- is bonded to five equivalent Eu3+ atoms to form a mixture of corner and edge-sharing SEu5 square pyramids.
DOI: 10.17188/1709831
title: Materials Data on CrP2O7 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: 10.17188/1709832
title: Materials Data on Ga3Ge3N5 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: 10.17188/1709833
title: Materials Data on PdCNCl2O by Materials Project

description: PdCl2CNO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four amine-formaldehyde molecules and four palladium(ii) chloride molecules.
DOI: 10.17188/1709834
title: Materials Data on Eu3Sn5 by Materials Project

description: Eu3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.36–3.62 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.26–3.64 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Eu and three Sn atoms. There are two shorter (3.06 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Eu and four Sn atoms. Both Sn–Sn bond lengths are 3.21 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Eu and four Sn atoms. The Sn–Sn bond length is 3.43 Å.
DOI: 10.17188/1709835
title: Materials Data on NbRe by Materials Project

description: NbRe crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two NbRe sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 8-coordinate geometry to four equivalent Re atoms. All Nb–Re bond lengths are 2.78 Å. Re is bonded in a 8-coordinate geometry to four equivalent Nb atoms.
DOI: 10.17188/1709836
title: Materials Data on LiMn2OF3 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: 10.17188/1709837
title: Materials Data on Li5Mn6(BO3)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709838
title: Materials Data on Ti2Cr4(CuSe4)3 by Materials Project

description: Ti2Cr4(CuSe4)3 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one TiSe6 octahedra, and edges with five CrSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.55–2.58 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four CrSe6 octahedra. There are four shorter (2.53 Å) and two longer (2.54 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with three equivalent TiSe6 octahedra, and edges with three CrSe6 octahedra. There are one shorter (2.53 Å) and five longer (2.54 Å) Cr–Se bond lengths. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TiSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TiSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.37 Å) and two longer (2.40 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Cr3+, and one Cu+1.33+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu+1.33+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the sixth Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids.
DOI: 10.17188/1709839
title: Materials Data on V2Si2O7 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