cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690527
title: Materials Data on NpSiO3 by Materials Project

description: NpSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent O atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Np–O bond lengths are 2.67 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.89 Å. O is bonded in a distorted linear geometry to four equivalent Np and two equivalent Si atoms.
DOI: 10.17188/1690528
title: Materials Data on Ni3P3O11 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: 10.17188/1690529
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 is Baddeleyite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.90–3.13 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.34–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1690530
title: Materials Data on SmCo4Ag by Materials Project

description: SmCo4Ag crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a distorted hexagonal planar geometry to fifteen Co and three equivalent Ag atoms. There are three shorter (2.95 Å) and twelve longer (3.29 Å) Sm–Co bond lengths. All Sm–Ag bond lengths are 2.95 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Sm, six equivalent Co, and three equivalent Ag atoms to form distorted CoSm3Co6Ag3 cuboctahedra that share corners with nine equivalent AgSm3Co9 cuboctahedra, corners with twelve equivalent CoSm4Co6Ag2 cuboctahedra, edges with six equivalent CoSm3Co6Ag3 cuboctahedra, faces with three equivalent AgSm3Co9 cuboctahedra, and faces with twenty CoSm3Co6Ag3 cuboctahedra. All Co–Co bond lengths are 2.50 Å. All Co–Ag bond lengths are 2.95 Å. In the second Co site, Co is bonded to four equivalent Sm, six Co, and two equivalent Ag atoms to form CoSm4Co6Ag2 cuboctahedra that share corners with four equivalent AgSm3Co9 cuboctahedra, corners with twenty CoSm3Co6Ag3 cuboctahedra, edges with ten equivalent CoSm4Co6Ag2 cuboctahedra, faces with six equivalent AgSm3Co9 cuboctahedra, and faces with sixteen CoSm3Co6Ag3 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.69 Å) Co–Co bond lengths. Both Co–Ag bond lengths are 2.59 Å. Ag is bonded to three equivalent Sm and nine Co atoms to form distorted AgSm3Co9 cuboctahedra that share corners with twenty-one CoSm3Co6Ag3 cuboctahedra, edges with six equivalent AgSm3Co9 cuboctahedra, faces with two equivalent AgSm3Co9 cuboctahedra, and faces with twenty-one CoSm3Co6Ag3 cuboctahedra.
DOI: 10.17188/1690531
title: Materials Data on MgTe(ClO)6 by Materials Project

description: MgTe(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgTe(OCl)6 ribbon oriented in the (0, 1, 0) direction. Mg is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.83 Å. Te is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Te–O bond lengths. Both Te–Cl bond lengths are 2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Te and one Cl atom. The O–Cl bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to one Mg and one Te atom.
DOI: 10.17188/1690532
title: Materials Data on VCdCu3Se4 by Materials Project

description: VCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. V3+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.36 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.72 Å. Se2- is bonded to one V3+, three equivalent Cu1+, and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeVCdCu3 trigonal bipyramids.
DOI: 10.17188/1690533
title: Materials Data on Dy4CdPt by Materials Project

description: Dy4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Dy–Pt bond lengths are 2.86 Å. All Dy–Cd bond lengths are 3.41 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Dy–Pt bond lengths are 2.85 Å. Both Dy–Cd bond lengths are 3.51 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Dy–Pt bond lengths are 3.53 Å. Both Dy–Cd bond lengths are 3.27 Å. Pt is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.
DOI: 10.17188/1690534
title: Materials Data on SmSnAu by Materials Project

description: SmAuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Au and six equivalent Sn atoms to form a mixture of edge and face-sharing SmSn6Au6 cuboctahedra. All Sm–Au bond lengths are 3.35 Å. All Sm–Sn bond lengths are 3.35 Å. Au is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Au–Sn bond lengths are 2.73 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Au atoms.
DOI: 10.17188/1690535
title: Materials Data on CrRu(NF)6 by Materials Project

description: RuN6CrF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four chromium hexafluoride molecules and four hexaami-noruthenium molecules.
DOI: 10.17188/1690537
title: Materials Data on Fe2CoSi by Materials Project

description: Fe2CoSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. All Fe–Co bond lengths are 2.43 Å. All Fe–Si bond lengths are 2.80 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Si atoms. All Fe–Si bond lengths are 2.43 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Si atoms. All Co–Si bond lengths are 2.43 Å. Si is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Co atoms.
DOI: 10.17188/1690538
title: Materials Data on MgScTl2 by Materials Project

description: MgScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScTl2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Tl atoms. Both Mg–Tl bond lengths are 2.93 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.93 Å. Tl is bonded in a linear geometry to one Mg and one Sc atom.
DOI: 10.17188/1690539
title: Materials Data on Ca6Ag3Ge5 by Materials Project

description: Ca6Ag3Ge5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to three Ag and five Ge atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Ag bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Ag and six Ge atoms. Both Ca–Ag bond lengths are 3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to seven Ag and four Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.10–3.51 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 11-coordinate geometry to six Ag and five Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.17–3.47 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.39 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.14–3.22 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.15–3.22 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Ge atoms. Both Ag–Ag bond lengths are 2.79 Å. There are one shorter (2.68 Å) and one longer (2.77 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.64 Å) and one longer (2.74 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom. The Ag–Ge bond length is 2.66 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag atoms.
DOI: 10.17188/1690540
title: Materials Data on LiCoH8(CO5)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: 10.17188/1690541
title: Materials Data on K4Cr(NO5)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: 10.17188/1690542
title: Materials Data on LiFeSiO4 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: 10.17188/1690543
title: Materials Data on Li2Mn2OF6 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: 10.17188/1690544
title: Materials Data on K2W2O5 by Materials Project

description: K2W2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to one W4+ and five O2- atoms. The K–W bond length is 2.91 Å. There are a spread of K–O bond distances ranging from 1.87–3.12 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one W4+ and five O2- atoms. The K–W bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 1.88–3.19 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.04–3.00 Å. In the fourth K1+ site, K1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.02–3.01 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a square co-planar geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.95–2.80 Å. In the second W4+ site, W4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.96–2.20 Å. In the third W4+ site, W4+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.83 Å. In the fourth W4+ site, W4+ is bonded in a 6-coordinate geometry to two K1+ and five O2- atoms. There are a spread of W–O bond distances ranging from 2.23–2.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two W4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two W4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.19 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one W4+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, two W4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, two W4+, and two O2- atoms. The O–O bond length is 1.94 Å. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to four K1+, two W4+, and two O2- atoms. The O–O bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two W4+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two W4+ atoms.
DOI: 10.17188/1690545
title: Materials Data on FeCu2GeS4 by Materials Project

description: Cu2FeGeS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Ge–S bond lengths are 2.30 Å. S2- is bonded to one Fe2+, two Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra.
DOI: 10.17188/1690546
title: Materials Data on ZnAg2SnS4 by Materials Project

description: Ag2ZnSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Zn–S bond lengths are 2.39 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Sn–S bond lengths are 2.46 Å. S2- is bonded to two equivalent Ag1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnAg2Sn tetrahedra.
DOI: 10.17188/1690547
title: Materials Data on CeIr3 by Materials Project

description: CeIr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Ce and seven Ir atoms to form a mixture of distorted edge, face, and corner-sharing IrCe5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. All Ir–Ir bond lengths are 3.08 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra.
DOI: 10.17188/1690548
title: Materials Data on SrHf3N6 by Materials Project

description: HfSrHf2N4N2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four ammonia molecules; two hafnium molecules; and one SrHf2N4 sheet oriented in the (0, 0, 1) direction. In the SrHf2N4 sheet, Sr2+ is bonded in a square co-planar geometry to four equivalent N+2.33- atoms. All Sr–N bond lengths are 2.46 Å. Hf4+ is bonded in a linear geometry to two equivalent N+2.33- atoms. Both Hf–N bond lengths are 2.06 Å. N+2.33- is bonded in a 3-coordinate geometry to one Sr2+, one Hf4+, and one N+2.33- atom. The N–N bond length is 1.35 Å.
DOI: 10.17188/1690549
title: Materials Data on LiFeP2O7 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: 10.17188/1690550
title: Materials Data on Ge(NF3)2 by Materials Project

description: N2GeF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and two GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. All Ge–F bond lengths are 1.83 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1690551
title: Materials Data on Li3Mo2(PO4)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: 10.17188/1690552
title: Materials Data on Cu2B3Ir4 by Materials Project

description: Ir4Cu2B3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ir–Cu bond lengths are 2.72 Å. All Ir–B bond lengths are 2.21 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ir–Cu bond lengths are 2.72 Å. All Ir–B bond lengths are 2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded to six B atoms to form a mixture of distorted corner, edge, and face-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.25 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Ir, four equivalent Cu, and one B atom. All Cu–Cu bond lengths are 2.47 Å. The Cu–B bond length is 2.68 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Cu atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Cu atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted corner, edge, and face-sharing BIr6 pentagonal pyramids.
DOI: 10.17188/1690553
title: Materials Data on Cd11(CN5)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: 10.17188/1690554
title: Materials Data on Ca2PbN2 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