cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276358
title: Materials Data on Ba3Na2(CN2)4 by Materials Project

description: Ba3Na2(CN2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.46–2.74 Å. In the second Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.72 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom.
DOI: 10.17188/1276359
title: Materials Data on Be12Pt by Materials Project

description: Be12Pt crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Pt atom. There are a spread of Be–Be bond distances ranging from 2.20–2.28 Å. The Be–Pt bond length is 2.53 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pt atoms to form a mixture of face, edge, and corner-sharing BeBe10Pt2 cuboctahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Be–Be bond lengths. Both Be–Pt bond lengths are 2.77 Å. In the third Be site, Be is bonded to ten Be and two equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Pt2 cuboctahedra. Both Be–Be bond lengths are 2.31 Å. Both Be–Pt bond lengths are 2.65 Å. Pt is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1276360
title: Materials Data on Al2BiSe4 by Materials Project

description: Al2BiSe4 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Bi2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Bi–Se bond lengths are 3.00 Å. Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi2+ atom.
DOI: 10.17188/1276361
title: Materials Data on Dy3Al2 by Materials Project

description: Dy3Al2 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted square co-planar geometry to four Al atoms. All Dy–Al bond lengths are 3.30 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Dy–Al bond distances ranging from 3.07–3.22 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Dy–Al bond distances ranging from 3.10–3.12 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Dy and two Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Dy and two Al atoms. The Al–Al bond length is 2.76 Å.
DOI: 10.17188/1276362
title: Materials Data on Mg3Ga7Co2 by Materials Project

description: Mg3Co2Ga7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Co and eight Ga atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Mg–Co bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.83–3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Co and eight Ga atoms. Both Mg–Co bond lengths are 2.70 Å. There are a spread of Mg–Ga bond distances ranging from 2.80–3.12 Å. Co is bonded in a 9-coordinate geometry to three Mg and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.52 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Co and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.90 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four Mg, two equivalent Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.95 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four Mg, one Co, and four Ga atoms. There are one shorter (2.55 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to four Mg, two equivalent Co, and five Ga atoms. The Ga–Ga bond length is 2.64 Å.
DOI: 10.17188/1276363
title: Materials Data on CaCl2 by Materials Project

description: CaCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing CaCl5 trigonal bipyramids. There are a spread of Ca–Cl bond distances ranging from 2.61–2.80 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1276364
title: Materials Data on Yb5Pb3 by Materials Project

description: Yb5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Yb–Pb bond distances ranging from 3.25–3.60 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Yb–Pb bond lengths are 3.39 Å. Pb is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1276365
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 twelve 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: 10.17188/1276366
title: Materials Data on InCl by Materials Project

description: InCl is Millerite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two InCl sheets oriented in the (0, 1, 0) direction. In1+ is bonded to five equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing InCl5 square pyramids. There are a spread of In–Cl bond distances ranging from 2.87–3.26 Å. Cl1- is bonded to five equivalent In1+ atoms to form a mixture of distorted corner and edge-sharing ClIn5 square pyramids.
DOI: 10.17188/1276368
title: Materials Data on Rb2Cu(BrCl)2 by Materials Project

description: Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.68 Å. All Rb–Cl bond lengths are 3.41 Å. Cu2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Br bond lengths are 2.56 Å. There are two shorter (2.26 Å) and two longer (2.91 Å) Cu–Cl bond lengths. Br1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1276369
title: Materials Data on Ge3Pt2 (SG:62) 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: 10.17188/1276370
title: Materials Data on PrCdPd by Materials Project

description: PrPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.19 Å) Pr–Pd bond lengths. There are two shorter (3.35 Å) and four longer (3.45 Å) Pr–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.82 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Pr and four Pd atoms.
DOI: 10.17188/1276371
title: Materials Data on CaCl2 by Materials Project

description: CaCl2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.76 Å) and two longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1276372
title: Materials Data on Yb11Ge10 by Materials Project

description: Yb11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.20 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.39 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Yb–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.94 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1276373
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 twelve 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: 10.17188/1276374
title: Materials Data on La2PI2 by Materials Project

description: La2PI2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2PI2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing LaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 2.98 Å. All La–I bond lengths are 3.29 Å. P3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing PLa6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La+2.50+ atoms.
DOI: 10.17188/1276375
title: Materials Data on Rb2MnCl6 by Materials Project

description: Rb2MnCl6 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 MnCl6 octahedra. All Rb–Cl bond lengths are 3.60 Å. Mn4+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Mn–Cl bond lengths are 2.29 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Mn4+ atom.
DOI: 10.17188/1276376
title: Materials Data on TiSe by Materials Project

description: TiSe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–Se bond distances ranging from 2.55–2.77 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Ti2+ atoms.
DOI: 10.17188/1276377
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.49 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms.
DOI: 10.17188/1276378
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 twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276379
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 twelve 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: 10.17188/1276380
title: Materials Data on K2HgCl4 by Materials Project

description: K2HgCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.12–3.24 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.13–3.48 Å. Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.71 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form distorted corner-sharing ClK4Hg trigonal bipyramids.
DOI: 10.17188/1276381
title: Materials Data on KLa(PSe3)2 by Materials Project

description: KLa(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.84 Å. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.41 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom.
DOI: 10.17188/1276382
title: Materials Data on Zr2Rh by Materials Project

description: Zr2Rh is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh atoms. All Zr–Rh bond lengths are 2.82 Å. Rh is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1276383
title: Materials Data on Ho(SiPt)2 by Materials Project

description: HoPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Pt and eight equivalent Si atoms. All Ho–Pt bond lengths are 3.23 Å. All Ho–Si bond lengths are 3.18 Å. Pt is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing PtHo4Si4 tetrahedra. All Pt–Si bond lengths are 2.47 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Pt, and one Si atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1276384
title: Materials Data on CsLi3Cl4 by Materials Project

description: CsLi3Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.40–2.63 Å. In the second Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.57 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.39–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form distorted ClCs4Li2 octahedra that share corners with four equivalent ClCs4Li2 octahedra, corners with two equivalent ClLi5 trigonal bipyramids, and edges with four equivalent ClCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 trigonal bipyramids that share corners with two equivalent ClCs4Li2 octahedra, corners with four equivalent ClLi5 trigonal bipyramids, and edges with two equivalent ClLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms.
DOI: 10.17188/1276385
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 thirteen 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: 10.17188/1276386
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 twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276387
title: Materials Data on SmCd by Materials Project

description: SmCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sm–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.