cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746634
title: Materials Data on TmTl(WO4)2 by Materials Project

description: TmTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.24 Å) and four longer (2.28 Å) Tm–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1746635
title: Materials Data on Mn3SiNi by Materials Project

description: Mn3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are four shorter (2.53 Å) and two longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are three shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. Both Mn–Mn bond lengths are 2.53 Å. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. Ni is bonded to nine Mn and three equivalent Si atoms to form NiMn9Si3 cuboctahedra that share corners with six equivalent NiMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ni3 cuboctahedra, faces with four equivalent SiMn9Ni3 cuboctahedra, and faces with six equivalent NiMn9Si3 cuboctahedra. All Ni–Si bond lengths are 2.27 Å. Si is bonded to nine Mn and three equivalent Ni atoms to form SiMn9Ni3 cuboctahedra that share corners with six equivalent SiMn9Ni3 cuboctahedra, corners with nine equivalent NiMn9Si3 cuboctahedra, faces with four equivalent NiMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ni3 cuboctahedra.
DOI: 10.17188/1746636
title: Materials Data on Li4Mn7O16 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: 10.17188/1746637
title: Materials Data on CaV4O6 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: 10.17188/1746638
title: Materials Data on Cr3NiB6 by Materials Project

description: Cr3NiB6 crystallizes in the orthorhombic Amm2 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 in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.10–2.18 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.38 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.27–2.36 Å. Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+, one Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to three Cr+3.33+, four equivalent Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr+3.33+, two equivalent Ni2+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms.
DOI: 10.17188/1746639
title: Materials Data on In2Te9RuCl8 by Materials Project

description: RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bond distances ranging from 3.23–3.63 Å. In the fifth Te site, Te is bonded in a 4-coordinate geometry to one Ru2+, two Te, and one Cl1- atom. The Te–Te bond length is 2.88 Å. The Te–Cl bond length is 3.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ and one Te atom.
DOI: 10.17188/1746640
title: Materials Data on CsEuPO4 by Materials Project

description: CsEuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.27 Å. Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.52–3.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, two equivalent Eu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, three equivalent Eu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, two equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1746641
title: Materials Data on LaMgMnS4 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: 10.17188/1746642
title: Materials Data on Mg2Cu3Ge by Materials Project

description: Mg2Cu3Ge is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, eight Cu, and four equivalent Ge atoms. There are two shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.78–3.07 Å. There are two shorter (3.02 Å) and two longer (3.05 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, ten Cu, and two equivalent Ge atoms. The Mg–Mg bond length is 2.85 Å. There are a spread of Mg–Cu bond distances ranging from 2.90–3.03 Å. Both Mg–Ge bond lengths are 3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, two equivalent Cu, and four equivalent Ge atoms to form CuMg6Cu2Ge4 cuboctahedra that share corners with eighteen CuMg6Cu2Ge4 cuboctahedra, edges with six CuMg6Cu2Ge4 cuboctahedra, faces with eight equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with ten CuMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with six equivalent GeMg6Cu4Ge2 cuboctahedra, corners with twelve CuMg6Cu2Ge4 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent GeMg6Cu4Ge2 cuboctahedra, faces with two equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with sixteen CuMg6Cu2Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.61 Å. In the third Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with eight equivalent GeMg6Cu4Ge2 cuboctahedra, corners with ten CuMg6Cu2Ge4 cuboctahedra, edges with six CuMg6Cu2Ge4 cuboctahedra, faces with four equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Ge atoms to form CuMg6Cu4Ge2 cuboctahedra that share corners with four equivalent GeMg6Cu4Ge2 cuboctahedra, corners with eight CuMg6Cu2Ge4 cuboctahedra, edges with six equivalent CuMg6Cu4Ge2 cuboctahedra, faces with six equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu2Ge4 cuboctahedra. Both Cu–Ge bond lengths are 2.52 Å. Ge is bonded to six Mg, four Cu, and two equivalent Ge atoms to form distorted GeMg6Cu4Ge2 cuboctahedra that share corners with four equivalent GeMg6Cu4Ge2 cuboctahedra, corners with fourteen CuMg6Cu6 cuboctahedra, edges with two equivalent GeMg6Cu4Ge2 cuboctahedra, edges with four equivalent CuMg6Cu6 cuboctahedra, faces with four equivalent GeMg6Cu4Ge2 cuboctahedra, and faces with fourteen CuMg6Cu2Ge4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.59 Å) Ge–Ge bond lengths.
DOI: 10.17188/1746643
title: Materials Data on La3AlCoS7 by Materials Project

description: La3CoAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Co–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1746644
title: Materials Data on Ba2Ni3F10 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: 10.17188/1746645
title: Materials Data on Sr3(WN2)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: 10.17188/1746646
title: Materials Data on CsNiF3 by Materials Project

description: CsNiF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight NiF6 octahedra. All Cs–F bond lengths are 3.07 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are nine shorter (3.06 Å) and three longer (3.10 Å) Cs–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–F bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.09 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Ni2+ atoms.
DOI: 10.17188/1746647
title: Materials Data on GaAgSe2 by Materials Project

description: AgGaSe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.
DOI: 10.17188/1746648
title: Materials Data on Li5Mn4O8 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: 10.17188/1746649
title: Materials Data on MnFeSi4 by Materials Project

description: MnFeSi4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Mn–Si bond lengths are 2.38 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Fe–Si bond lengths are 2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four equivalent Mn and one Si atom. The Si–Si bond length is 2.35 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four equivalent Fe and one Si atom.
DOI: 10.17188/1746650
title: Materials Data on YMg6Cu by Materials Project

description: Mg6YCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. There are one shorter (3.13 Å) and one longer (3.34 Å) Mg–Y bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Cu2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Cu2 cuboctahedra, edges with twelve MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with six equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Cu atoms to form distorted MgY2Mg8Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.15 Å) and one longer (3.32 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, faces with six equivalent YMg10Cu2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Cu bond lengths are 3.19 Å. Y is bonded to ten Mg and two equivalent Cu atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Cu2 cuboctahedra, edges with four equivalent CuY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Cu bond lengths are 3.02 Å. Cu is bonded to ten Mg and two equivalent Y atoms to form CuY2Mg10 cuboctahedra that share corners with six equivalent CuY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Cu2 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with six MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.
DOI: 10.17188/1746651
title: Materials Data on Cs3As(PSe3)3 by Materials Project

description: Cs3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.34 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.36 Å. As1- is bonded in a square pyramidal geometry to five Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.53–2.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.23 Å. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one As1-, and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.
DOI: 10.17188/1746652
title: Materials Data on Sr2CrSbO6 by Materials Project

description: Sr2CrSbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Cr–O bond lengths are 2.03 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Sb5+ atom.