cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276275
title: Materials Data on Sm3Mg13Zn30 by Materials Project

description: Sm3Mg13Zn30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, two equivalent Sm, and nine Zn atoms. Both Mg–Sm bond lengths are 3.42 Å. There are a spread of Mg–Zn bond distances ranging from 2.70–2.97 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Zn atoms. There are six shorter (2.85 Å) and two longer (3.03 Å) Mg–Zn bond lengths. Sm is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.01–3.45 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Mg, one Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.64 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to three Mg, two equivalent Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.96 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share edges with six equivalent ZnSm2Mg4Zn6 cuboctahedra and faces with twenty ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.67 Å. In the fourth Zn site, Zn is bonded to six Mg, one Sm, and five Zn atoms to form distorted ZnSmMg6Zn5 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with eleven ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.64 Å. In the fifth Zn site, Zn is bonded to four Mg, two equivalent Sm, and six Zn atoms to form distorted ZnSm2Mg4Zn6 cuboctahedra that share corners with eight ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with nine ZnSmMg6Zn5 cuboctahedra. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to four Mg, three equivalent Sm, and four Zn atoms. The Zn–Zn bond length is 2.61 Å. In the seventh Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with four equivalent ZnSmMg6Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. Both Zn–Zn bond lengths are 2.70 Å.
DOI: 10.17188/1276277
title: Materials Data on NbCoTe2 by Materials Project

description: NbCoTe2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbCoTe2 sheet oriented in the (0, 0, 1) direction. Nb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.82–3.03 Å. Co2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Co–Te bond distances ranging from 2.54–2.61 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Nb2+ and two equivalent Co2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms.
DOI: 10.17188/1276278
title: Materials Data on Ce3CuSiSe7 by Materials Project

description: Ce3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Si4+ atom.
DOI: 10.17188/1276280
title: Materials Data on Sm4Sn3 by Materials Project

description: Sm4Sn3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are three shorter (3.16 Å) and three longer (3.42 Å) Sm–Sn bond lengths. Sn is bonded to eight equivalent Sm atoms to form a mixture of distorted edge, face, and corner-sharing SnSm8 hexagonal bipyramids.
DOI: 10.17188/1276281
title: Materials Data on SnHg7(As2I3)2 by Materials Project

description: Hg7Sn(As2I3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and three I1- atoms to form distorted HgAs2I3 square pyramids that share corners with three equivalent HgAs2I4 octahedra, corners with two equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, an edgeedge with one HgAs2I4 octahedra, and edges with two equivalent HgAs2I3 square pyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are one shorter (2.60 Å) and one longer (2.62 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As3- and four I1- atoms to form distorted HgAs2I4 octahedra that share corners with two equivalent HgAs2I4 octahedra, corners with three equivalent HgAs2I3 square pyramids, a cornercorner with one AsHg3As tetrahedra, edges with four equivalent HgAs2I4 octahedra, and an edgeedge with one HgAs2I3 square pyramid. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.34–3.72 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. Sn4+ is bonded in a 3-coordinate geometry to three equivalent I1- atoms. All Sn–I bond lengths are 2.98 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I4 octahedra and corners with three equivalent AsHg4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the third As3- site, As3- is bonded to three equivalent Hg2+ and one As3- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2I3 square pyramids and corners with three equivalent AsHg4 tetrahedra. In the fourth As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Sn4+ atom.
DOI: 10.17188/1276282
title: Materials Data on BaYbSn3 by Materials Project

description: BaYbSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.82 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.52–3.91 Å. Yb is bonded in a 6-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Ba, two equivalent Yb, and three Sn atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Yb, and two Sn atoms. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Yb, and three Sn atoms. The Sn–Sn bond length is 3.11 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Yb, and four Sn atoms. The Sn–Sn bond length is 3.25 Å.
DOI: 10.17188/1276283
title: Materials Data on Ca3Hg by Materials Project

description: Ca3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Ca–Hg bond lengths are 3.61 Å. Hg is bonded to twelve equivalent Ca atoms to form a mixture of face and corner-sharing HgCa12 cuboctahedra.
DOI: 10.17188/1276284
title: Materials Data on Tm(SiPd)2 by Materials Project

description: Tm(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Tm–Pd bond lengths are 3.24 Å. All Tm–Si bond lengths are 3.14 Å. Pd is bonded to four equivalent Tm and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PdTm4Si4 tetrahedra. All Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1276285
title: Materials Data on CuSe by Materials Project

description: CuSe is Covellite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SeCu3Se tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cu2+ atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent SeCu3Se tetrahedra and corners with six equivalent SeCu5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Cu2+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with six equivalent SeCu3Se tetrahedra, and corners with three equivalent SeCu5 trigonal bipyramids. The Se–Se bond length is 2.43 Å.
DOI: 10.17188/1276286
title: Materials Data on Pr3CCl5 by Materials Project

description: Pr3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Cl bond distances ranging from 2.82–3.39 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.97–3.43 Å. C4- is bonded to four Pr3+ atoms to form CPr4 tetrahedra that share corners with three equivalent ClPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with three equivalent CPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra.
DOI: 10.17188/1276287
title: Materials Data on HoB6 by Materials Project

description: HoB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Ho–B bond lengths are 3.00 Å. B is bonded in a 1-coordinate geometry to four equivalent Ho and five equivalent B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1276288
title: Materials Data on LuB4 by Materials Project

description: LuB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Lu–B bond distances ranging from 2.70–3.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Lu and five B atoms. There is one shorter (1.61 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu and five B atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Lu and three B atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1276289
title: Materials Data on TaIr by Materials Project

description: IrTa is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.79–2.87 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.77–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms.
DOI: 10.17188/1276290
title: Materials Data on Ho(FeB)2 by Materials Project

description: Ho(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Ho–Fe bond lengths are 2.94 Å. All Ho–B bond lengths are 2.94 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent B atoms. All Fe–B bond lengths are 2.00 Å. B is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Fe atoms.
DOI: 10.17188/1276291
title: Materials Data on Pr13Zn58 by Materials Project

description: Pr13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 2.96–3.56 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.36 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.07–3.31 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.10–3.31 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.70 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Pr and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.06 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.75 Å. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form face-sharing ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.77 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.77 Å. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Pr and six Zn atoms. There are two shorter (2.62 Å) and two longer (2.96 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 8-coordinate geometry to three Pr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–3.11 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Pr and five Zn atoms. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Pr and seven Zn atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Pr and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Pr and nine Zn atoms to form face-sharing ZnPr3Zn9 cuboctahedra.
DOI: 10.17188/1276292
title: Materials Data on Ga(BiBr)4 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: 10.17188/1276294
title: Materials Data on Np(SiNi)2 by Materials Project

description: Np(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.00 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1276295
title: Materials Data on Pr5B2C5 by Materials Project

description: Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C3- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three equivalent PrC5 square pyramids, edges with two equivalent PrC6 octahedra, and edges with six equivalent PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Pr–C bond distances ranging from 2.56–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to six C3- atoms to form PrC6 octahedra that share corners with two equivalent PrC6 octahedra, corners with eight equivalent PrC5 square pyramids, and edges with eight equivalent PrC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pr–C bond distances ranging from 2.65–2.90 Å. B is bonded in a linear geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Pr3+ and one B atom. In the second C3- site, C3- is bonded to six Pr3+ atoms to form corner-sharing CPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276296
title: Materials Data on TePt by Materials Project

description: PtTe is Caswellsilverite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing PtTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–Te bond lengths are 2.84 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Pt2+ atoms.
DOI: 10.17188/1276297
title: Materials Data on Rb2NbCl6 by Materials Project

description: Rb2NbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent NbCl6 octahedra. All Rb–Cl bond lengths are 3.68 Å. Nb4+ is bonded to six equivalent Cl1- atoms to form NbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Nb–Cl bond lengths are 2.44 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom.
DOI: 10.17188/1276298
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276299
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of sixteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276300
title: Materials Data on WCl6 by Materials Project

description: WCl6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three tungsten(vi) chloride molecules. W6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All W–Cl bond lengths are 2.31 Å. Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1276301
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of seven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276302
title: Materials Data on Si by Materials Project

description: Si is BC8 structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 trigonal pyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 trigonal pyramids. The Si–Si bond length is 2.42 Å.