cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677050
title: Materials Data on Nd2Co5B2 by Materials Project

description: Nd2Co5B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four Nd and twelve Co atoms. There are one shorter (3.09 Å) and three longer (3.11 Å) Nd–Nd bond lengths. There are a spread of Nd–Co bond distances ranging from 3.02–3.13 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six B atoms. The Nd–Nd bond length is 3.03 Å. There are six shorter (2.91 Å) and six longer (3.00 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.99 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nd and six equivalent Co atoms to form edge-sharing CoNd6Co6 cuboctahedra. All Co–Co bond lengths are 2.62 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four B atoms. There are two shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. In the third Co site, Co is bonded in a distorted L-shaped geometry to five Nd, one Co, and two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.
DOI: 10.17188/1677051
title: Materials Data on LiDySn by Materials Project

description: LiDySn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Dy and four Sn atoms. There are a spread of Li–Dy bond distances ranging from 3.12–3.42 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.24 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Dy and four Sn atoms. There are three shorter (3.17 Å) and three longer (3.49 Å) Li–Dy bond lengths. There are three shorter (2.74 Å) and one longer (2.91 Å) Li–Sn bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.38 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.19 Å) and three longer (3.37 Å) Dy–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Dy atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Dy atoms.
DOI: 10.17188/1677052
title: Materials Data on VH12(ClO2)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: 10.17188/1677053
title: Materials Data on Li2InPb by Materials Project

description: Li2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2InPb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one In and one Pb atom. The Li–In bond length is 2.94 Å. The Li–Pb bond length is 2.80 Å. In is bonded in a linear geometry to two equivalent Li atoms. Pb is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1677056
title: Materials Data on Er7(TeIr)2 by Materials Project

description: Er7(IrTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Er–Ir bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.84 Å) and one longer (3.09 Å) Er–Ir bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Er–Ir bond lengths are 2.85 Å. Both Er–Te bond lengths are 3.17 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.19 Å) Er–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.
DOI: 10.17188/1677057
title: Materials Data on Ca2SnN2 by Materials Project

description: Ca2SnN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.62 Å. Sn2+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°.
DOI: 10.17188/1677058
title: Materials Data on Ag15W7N19 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: 10.17188/1677059
title: Materials Data on KMo4AsO15 by Materials Project

description: KMo4AsO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.87 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom.
DOI: 10.17188/1677060
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.20 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.83 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.49 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1677061
title: Materials Data on CrFeO3 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: 10.17188/1677062
title: Materials Data on LaMn2CdO6 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: 10.17188/1677064
title: Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

description: MgH4S2(NO3)2(CF2)2(CH4O3F4)2(H2O)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four sulfur monoxide molecules, four water molecules, four CH4O3F4 clusters, and two MgH4S2(NO3)2 clusters. In each CH4O3F4 cluster, C4+ is bonded in a tetrahedral geometry to one H1+ and three F1- atoms. The C–H bond length is 1.10 Å. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The O–O bond length is 1.23 Å. The O–F bond length is 2.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–F bond length is 2.80 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In each MgH4S2(NO3)2 cluster, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.19 Å) Mg–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S atom. The N–H bond length is 1.05 Å. The N–S bond length is 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.38 Å. S is bonded in a trigonal non-coplanar geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.
DOI: 10.17188/1677065
title: Materials Data on LaCeNiPt by Materials Project

description: CeLaPtNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ni atoms. All Ce–Pt bond lengths are 2.95 Å. There are two shorter (3.00 Å) and one longer (3.28 Å) Ce–Ni bond lengths. La is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Ni atoms. There are one shorter (3.05 Å) and two longer (3.18 Å) La–Pt bond lengths. All La–Ni bond lengths are 2.99 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Ce, three equivalent La, and two equivalent Ni atoms. Both Pt–Ni bond lengths are 2.88 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Ce, four equivalent La, and two equivalent Pt atoms.
DOI: 10.17188/1677066
title: Materials Data on MnNCl3 by Materials Project

description: NMnCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six equivalent Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.25 Å. Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1677068
title: Materials Data on Ba2Ag(HgO2)4 by Materials Project

description: Ba2Ag(HgO2)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ba–O bond lengths are 2.53 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.37 Å. Hg is bonded in a distorted L-shaped geometry to two equivalent Ag and two equivalent O atoms. Both Hg–O bond lengths are 2.21 Å. O is bonded in a water-like geometry to one Ba and one Hg atom.
DOI: 10.17188/1677069
title: Materials Data on FePH5CO4 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: 10.17188/1677070
title: Materials Data on Ho4Ga12Pd by Materials Project

description: Ho4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ho–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1677071
title: Materials Data on CeCuGe2 by Materials Project

description: CeCuGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Cu and ten Ge atoms. All Ce–Cu bond lengths are 3.27 Å. There are a spread of Ce–Ge bond distances ranging from 3.23–3.30 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.36–2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.51 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Cu atoms.
DOI: 10.17188/1677072
title: Materials Data on Tb11In9Ni4 by Materials Project

description: Tb11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Tb–Ni bond lengths are 2.78 Å. There are a spread of Tb–In bond distances ranging from 3.16–3.44 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.27 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Tb–Ni bond lengths are 2.92 Å. There are two shorter (3.23 Å) and four longer (3.36 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and six In atoms. All Tb–Ni bond lengths are 2.86 Å. There are two shorter (3.29 Å) and four longer (3.39 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.23 Å. Ni is bonded in a 6-coordinate geometry to six Tb and three In atoms. There are a spread of Ni–In bond distances ranging from 2.98–3.09 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the third In site, In is bonded to eight Tb and four equivalent Ni atoms to form face-sharing InTb8Ni4 cuboctahedra.
DOI: 10.17188/1677073
title: Materials Data on Hf2Al3Pd by Materials Project

description: Hf2PdAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Pd, and nine equivalent Al atoms. There are one shorter (3.04 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Pd bond lengths are 3.13 Å. There are three shorter (3.05 Å) and six longer (3.07 Å) Hf–Al bond lengths. Pd is bonded to six equivalent Hf and six equivalent Al atoms to form a mixture of edge and face-sharing PdHf6Al6 cuboctahedra. All Pd–Al bond lengths are 2.61 Å. Al is bonded in a distorted water-like geometry to six equivalent Hf and two equivalent Pd atoms.
DOI: 10.17188/1677074
title: Materials Data on Cs2LiI3 by Materials Project

description: Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.
DOI: 10.17188/1677075
title: Materials Data on SrCo7N10 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