cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754879
title: Materials Data on Th(WO4)2 by Materials Project

description: Th(WO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.81 Å) and one longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom.
DOI: 10.17188/1754880
title: Materials Data on ScCuSe2 by Materials Project

description: ScCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent ScSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.68 Å) and three longer (2.80 Å) Sc–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ScSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SeSc3Cu trigonal pyramids that share corners with six equivalent SeSc3Cu3 octahedra, corners with six equivalent SeSc3Cu trigonal pyramids, and edges with three equivalent SeSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second Se2- site, Se2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SeSc3Cu3 octahedra that share corners with six equivalent SeSc3Cu trigonal pyramids, edges with six equivalent SeSc3Cu3 octahedra, and edges with three equivalent SeSc3Cu trigonal pyramids.
DOI: 10.17188/1754881
title: Materials Data on Mn3AsN by Materials Project

description: (Mn3As)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3As framework. In the Mn3As framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.41 Å. As3- is bonded to six Mn2+ atoms to form corner-sharing AsMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754882
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.08 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the seventh Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1754883
title: Materials Data on Sc2AlB2Ir5 by Materials Project

description: Sc2Ir5AlB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.96 Å. There are one shorter (2.66 Å) and two longer (2.88 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Al, and two equivalent B atoms. Both Ir–Al bond lengths are 2.62 Å. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1754884
title: Materials Data on NiP2W by Materials Project

description: WNiP2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W4+ is bonded to six equivalent P3- atoms to form distorted WP6 pentagonal pyramids that share corners with twelve equivalent NiP6 octahedra, edges with six equivalent WP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All W–P bond lengths are 2.47 Å. Ni2+ is bonded to six equivalent P3- atoms to form NiP6 octahedra that share corners with twelve equivalent WP6 pentagonal pyramids, edges with six equivalent NiP6 octahedra, and faces with two equivalent WP6 pentagonal pyramids. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 6-coordinate geometry to three equivalent W4+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1754885
title: Materials Data on Cd2PtAu by Materials Project

description: PtAuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtAuCd2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Cd atoms. Both Pt–Cd bond lengths are 2.59 Å. Au is bonded in a linear geometry to two equivalent Cd atoms. Both Au–Cd bond lengths are 2.66 Å. Cd is bonded in a linear geometry to one Pt and one Au atom.
DOI: 10.17188/1754887
title: Materials Data on TiVS2 by Materials Project

description: TiVS2 is beta Sn-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti2+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. V2+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–S bond distances ranging from 2.36–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four equivalent V2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ti2+ and two equivalent V2+ atoms.
DOI: 10.17188/1754888
title: Materials Data on InCuSnS4 by Materials Project

description: CuInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.63 Å) and two longer (2.66 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.58 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent In3+, and one Sn4+ atom.
DOI: 10.17188/1754889
title: Materials Data on Li2CoSiO4 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: 10.17188/1754890
title: Materials Data on Mn8Nb3Si by Materials Project

description: Nb3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Mn, and three equivalent Si atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Mn bond distances ranging from 2.72–2.81 Å. All Nb–Si bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms. All Nb–Nb bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.83 Å) Nb–Mn bond lengths. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Mn, and one Si atom. There are a spread of Nb–Mn bond distances ranging from 2.74–2.92 Å. The Nb–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nb, six Mn, and three equivalent Si atoms to form MnMn6Nb3Si3 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb3Si3 cuboctahedra, and faces with twenty MnMn6Nb6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.42 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.79 Å. In the second Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb6 cuboctahedra, and faces with twenty MnMn6Nb3Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Nb, six Mn, and two equivalent Si atoms to form MnMn6Nb4Si2 cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.79 Å. In the fourth Mn site, Mn is bonded to five Nb, six Mn, and one Si atom to form distorted MnMn6Nb5Si cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.28 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.75 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Mn atoms.
DOI: 10.17188/1754891
title: Materials Data on Nd2CuTe4 by Materials Project

description: Nd2CuTe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Nd–Te bond distances ranging from 3.23–3.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Nd–Te bond distances ranging from 3.15–3.58 Å. Cu2+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 trigonal pyramids. There are a spread of Cu–Te bond distances ranging from 2.61–2.77 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cu2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cu2+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nd3+ atoms.
DOI: 10.17188/1754892
title: Materials Data on SrLaFeO4 by Materials Project

description: LaSrFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.81 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Fe3+ atom to form distorted OSrLa4Fe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSrLa4Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Fe3+ atom to form distorted OSr4LaFe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSrLa4Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.
DOI: 10.17188/1754893
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 61°. All W–N bond lengths are 2.05 Å. N3- is bonded in a trigonal planar geometry to three equivalent W6+ atoms.
DOI: 10.17188/1754894
title: Materials Data on LuAl7Fe5 by Materials Project

description: LuFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Lu–Fe bond distances ranging from 3.17–3.32 Å. There are a spread of Lu–Al bond distances ranging from 2.85–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeLu2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.67 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Lu, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.78 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, five Fe, and five Al atoms.
DOI: 10.17188/1754895
title: Materials Data on LiMn4(P2O7)3 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: 10.17188/1754896
title: Materials Data on Ca2TlIn by Materials Project

description: Ca2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Ca–Tl bond lengths are 3.37 Å. All Ca–In bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1754897
title: Materials Data on Sr6Ir2RuO12 by Materials Project

description: Sr6RuIr2O12 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.08 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ir–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4IrRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr4IrRu octahedra, edges with two equivalent OSr4IrRu octahedra, and faces with eight OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru4+, and one Ir4+ atom to form distorted OSr4IrRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4Ir2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1754898
title: Materials Data on Eu3Si4 by Materials Project

description: Eu3Si4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to twelve Si2- atoms to form a mixture of edge and face-sharing EuSi12 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.20–3.42 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Eu–Si bond distances ranging from 3.11–3.24 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to seven Eu+2.67+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six Eu+2.67+ and three Si2- atoms. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1754899
title: Materials Data on Cs3GeSe3 by Materials Project

description: Cs3GeSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.73 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom.