cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355230
title: Materials Data on Hf4Al3 by Materials Project

description: Hf4Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Hf and six equivalent Al atoms. There are a spread of Hf–Hf bond distances ranging from 2.61–3.36 Å. All Hf–Al bond lengths are 3.02 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Hf and six equivalent Al atoms. All Hf–Hf bond lengths are 3.09 Å. All Hf–Al bond lengths are 3.12 Å. Al is bonded to eight Hf and four equivalent Al atoms to form a mixture of edge, corner, and face-sharing AlHf8Al4 cuboctahedra. All Al–Al bond lengths are 2.68 Å.
DOI: 10.17188/1355231
title: Materials Data on SiAgPt5 by Materials Project

description: Pt5AgSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to eight equivalent Pt+1.20- and four equivalent Ag2+ atoms to form distorted PtAg4Pt8 cuboctahedra that share corners with four equivalent PtAg4Pt8 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. All Pt–Ag bond lengths are 2.82 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to two equivalent Pt+1.20-, two equivalent Ag2+, and two equivalent Si4+ atoms. Both Pt–Ag bond lengths are 2.89 Å. Both Pt–Si bond lengths are 2.46 Å. Ag2+ is bonded to twelve Pt+1.20- atoms to form AgPt12 cuboctahedra that share corners with four equivalent AgPt12 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355232
title: Materials Data on LaGe5 by Materials Project

description: LaGe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to fourteen Ge atoms. There are a spread of La–Ge bond distances ranging from 3.17–3.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent La and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.96 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La and eight equivalent Ge atoms.
DOI: 10.17188/1355233
title: Materials Data on CdPPt5 by Materials Project

description: PtCdPt4P crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cadmium molecule; one platinum molecule; and one Pt4P sheet oriented in the (0, 0, 1) direction. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.46 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.
DOI: 10.17188/1355234
title: Materials Data on TcF6 by Materials Project

description: TcF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two 13842-93-8 molecules. Tc6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Tc–F bond lengths are 1.86 Å. F1- is bonded in a single-bond geometry to one Tc6+ atom.
DOI: 10.17188/1355235
title: Materials Data on ZnAsPt5 by Materials Project

description: PtZnAsPt4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one platinum molecule; one AsPt4 sheet oriented in the (0, 0, 1) direction; and one zinc molecule. In the AsPt4 sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Pt–As bond lengths are 2.54 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.
DOI: 10.17188/1355236
title: Materials Data on TmCu4Ag by Materials Project

description: TmAgCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Tm–Ag bond lengths are 3.07 Å. All Tm–Cu bond lengths are 2.94 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.94 Å. Cu is bonded to three equivalent Tm, three equivalent Ag, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuTm3Cu6Ag3 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1355237
title: Materials Data on MgPPd5 by Materials Project

description: MgPd5P crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of corner and face-sharing MgPd12 cuboctahedra. There are four shorter (2.79 Å) and eight longer (2.86 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent P atoms. Both Pd–P bond lengths are 2.43 Å. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355238
title: Materials Data on DyInCo4 by Materials Project

description: DyCo4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent In atoms. All Dy–Co bond lengths are 2.93 Å. All Dy–In bond lengths are 3.05 Å. Co is bonded to three equivalent Dy, six equivalent Co, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CoDy3In3Co6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Co–Co bond lengths. All Co–In bond lengths are 2.92 Å. In is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Co atoms.
DOI: 10.17188/1355239
title: Materials Data on NdB2Ir3 by Materials Project

description: NdIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Ir, and six equivalent B atoms. Both Nd–Nd bond lengths are 3.12 Å. All Nd–Ir bond lengths are 3.19 Å. All Nd–B bond lengths are 3.21 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ir atoms.
DOI: 10.17188/1355240
title: Materials Data on Tl2CdTe4 by Materials Project

description: CdTl2Te4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight equivalent TlTe4 tetrahedra. All Cd–Te bond lengths are 2.88 Å. Tl3+ is bonded to four equivalent Te2- atoms to form TlTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent TlTe4 tetrahedra. All Tl–Te bond lengths are 2.93 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1355241
title: Materials Data on GaAsPd5 by Materials Project

description: Pd5GaAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Ga, and two equivalent As atoms. Both Pd–Pd bond lengths are 2.79 Å. Both Pd–Ga bond lengths are 2.79 Å. Both Pd–As bond lengths are 2.52 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form PdGa4Pd8 cuboctahedra that share corners with four equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. All Pd–Ga bond lengths are 2.82 Å. Ga is bonded to twelve Pd atoms to form GaPd12 cuboctahedra that share corners with four equivalent GaPd12 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355242
title: Materials Data on SmSi2Ni by Materials Project

description: SmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Sm–Ni bond lengths are 3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.08–3.16 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.
DOI: 10.17188/1355243
title: Materials Data on HoCu4Pd by Materials Project

description: HoPdCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All Ho–Pd bond lengths are 3.05 Å. All Ho–Cu bond lengths are 2.92 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.92 Å. Cu is bonded to three equivalent Ho, three equivalent Pd, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuHo3Cu6Pd3 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Cu–Cu bond lengths.
DOI: 10.17188/1355244
title: Materials Data on DyInPt2 by Materials Project

description: DyPt2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Dy–Pt bond lengths are 2.87 Å. Pt2- is bonded in a 8-coordinate geometry to three equivalent Dy3+, one Pt2-, and four equivalent In1+ atoms. The Pt–Pt bond length is 2.68 Å. There are one shorter (2.86 Å) and three longer (3.07 Å) Pt–In bond lengths. In1+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1355245
title: Materials Data on FeNiGe by Materials Project

description: FeNiGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. All Fe–Ni bond lengths are 2.66 Å. There are three shorter (2.35 Å) and two longer (2.49 Å) Fe–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to six equivalent Fe, two equivalent Ni, and six equivalent Ge atoms. Both Ni–Ni bond lengths are 2.49 Å. All Ni–Ge bond lengths are 2.66 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Fe and six equivalent Ni atoms.
DOI: 10.17188/1355246
title: Materials Data on NpB6 by Materials Project

description: NpB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B1- atoms. All Np–B bond lengths are 3.00 Å. B1- is bonded in a 1-coordinate geometry to four equivalent Np6+ and five equivalent B1- atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1355247
title: Materials Data on Sm2AlNO3 by Materials Project

description: Sm2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Sm–N bond lengths are 2.63 Å. There are one shorter (2.32 Å) and four longer (2.65 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Sm–N bond length is 2.33 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Sm–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 11°. The Al–N bond length is 2.01 Å. There are four shorter (1.86 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Sm3+ and one Al3+ atom to form distorted NSm5Al octahedra that share a cornercorner with one OSm5Al octahedra, corners with four equivalent NSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Sm3+ and one Al3+ atom to form distorted OSm5Al octahedra that share a cornercorner with one NSm5Al octahedra, corners with four equivalent OSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1355248
title: Materials Data on Zr(TiGa2)2 by Materials Project

description: Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.
DOI: 10.17188/1355249
title: Materials Data on Ti2VS4 by Materials Project

description: Ti2VS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.55 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.40 Å) and four longer (2.44 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing STi3V2 trigonal bipyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one V2+ atom.
DOI: 10.17188/1355250
title: Materials Data on SmC6 by Materials Project

description: SmC6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm2+ is bonded to twelve equivalent C+0.33- atoms to form face-sharing SmC12 cuboctahedra. All Sm–C bond lengths are 2.75 Å. C+0.33- is bonded in a 3-coordinate geometry to two equivalent Sm2+ and three equivalent C+0.33- atoms. There is two shorter (1.44 Å) and one longer (1.45 Å) C–C bond length.
DOI: 10.17188/1355251
title: Materials Data on CeB2Pt2C by Materials Project

description: CePt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ce–C bond lengths are 2.71 Å. Pt is bonded to four equivalent B atoms to form a mixture of edge and corner-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.27 Å. B is bonded in a distorted single-bond geometry to four equivalent Pt and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Ce4+ and two equivalent B atoms.
DOI: 10.17188/1355252
title: Materials Data on Ta4C3 by Materials Project

description: Ta4C3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ta–C bond lengths are 2.22 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent C4- atoms to form corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.22 Å. C4- is bonded to six Ta3+ atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355253
title: Materials Data on DyB2Rh3 by Materials Project

description: DyRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Rh, and six equivalent B atoms. Both Dy–Dy bond lengths are 3.13 Å. All Dy–Rh bond lengths are 3.14 Å. All Dy–B bond lengths are 3.14 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Rh atoms.
DOI: 10.17188/1355254
title: Materials Data on EuAl3Cu2 by Materials Project

description: EuCu2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six equivalent Cu and twelve equivalent Al atoms. All Eu–Cu bond lengths are 3.13 Å. All Eu–Al bond lengths are 3.41 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. Al is bonded to four equivalent Eu and four equivalent Cu atoms to form a mixture of distorted edge, corner, and face-sharing AlEu4Cu4 cuboctahedra.
DOI: 10.17188/1355255
title: Materials Data on PrBrO2 by Materials Project

description: PrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.76 Å. There are one shorter (3.06 Å) and two longer (3.22 Å) Pr–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Pr and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Pr and one O atom to form a mixture of edge and corner-sharing OPr3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.
DOI: 10.17188/1355256
title: Materials Data on MgZrF6 by Materials Project

description: MgZrF6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.01 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to one Mg2+ and one Zr4+ atom.
DOI: 10.17188/1355257
title: Materials Data on TiGa5Ni by Materials Project

description: TiNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ga atoms to form distorted TiGa12 cuboctahedra that share corners with four equivalent TiGa12 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.93 Å) Ti–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ti, two equivalent Ni, and seven Ga atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Ti and eight Ga atoms to form GaTi4Ga8 cuboctahedra that share corners with four equivalent GaTi4Ga8 cuboctahedra, faces with four equivalent TiGa12 cuboctahedra, and faces with four equivalent GaTi4Ga8 cuboctahedra.
DOI: 10.17188/1355258
title: Materials Data on Cd(AgI2)2 by Materials Project

description: Ag2CdI4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent CdI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. Cd2+ is bonded to four equivalent I1- atoms to form CdI4 tetrahedra that share corners with eight equivalent AgI4 tetrahedra. All Cd–I bond lengths are 2.86 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Cd2+ atom.
DOI: 10.17188/1355259
title: Materials Data on HoCu4Ag by Materials Project

description: HoCu4Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Ho–Ag bond lengths are 3.09 Å. All Ho–Cu bond lengths are 2.96 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent Ho, three equivalent Ag, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuHo3Cu6Ag3 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.54 Å) Cu–Cu bond lengths.
DOI: 10.17188/1355260
title: Materials Data on HfTe3 by Materials Project

description: HfTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfTe3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Hf–Te bond distances ranging from 2.96–3.14 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Hf4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.