cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676430
title: Materials Data on Al4Ni15 by Materials Project

description: Ni15Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with eight equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with nine NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to eight Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. There are two shorter (2.52 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.49 Å. In the seventh Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with eight NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.
DOI: 10.17188/1676431
title: Materials Data on SmMgVS4 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: 10.17188/1676432
title: Materials Data on LaGaSb2 by Materials Project

description: LaGaSb2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.32 Å) and four longer (3.41 Å) La–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.79 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SbLa4Ga2 pentagonal pyramids. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.12 Å.
DOI: 10.17188/1676433
title: Materials Data on MgSiSb2 by Materials Project

description: MgSiSb2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra and corners with eight equivalent SiSb4 tetrahedra. All Mg–Sb bond lengths are 2.84 Å. Si4+ is bonded to four equivalent Sb3- atoms to form SiSb4 tetrahedra that share corners with four equivalent SiSb4 tetrahedra and corners with eight equivalent MgSb4 tetrahedra. All Si–Sb bond lengths are 2.61 Å. Sb3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing SbMg2Si2 tetrahedra.
DOI: 10.17188/1676434
title: Materials Data on CuH2(NF2)2 by Materials Project

description: CuF4(NH)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ammonia molecules and two CuF4 sheets oriented in the (0, 1, 0) direction. In each CuF4 sheet, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.79–2.34 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1676435
title: Materials Data on Y3Bi by Materials Project

description: Y3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a distorted see-saw-like geometry to four equivalent Bi atoms. There are two shorter (3.45 Å) and two longer (3.50 Å) Y–Bi bond lengths. Bi is bonded to twelve equivalent Y atoms to form a mixture of corner and face-sharing BiY12 cuboctahedra.
DOI: 10.17188/1676436
title: Materials Data on CaSi3 by Materials Project

description: CaSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.32 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (3.08 Å) and eight longer (3.12 Å) Ca–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.39 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.37 Å) and two longer (2.69 Å) Si–Si bond lengths.
DOI: 10.17188/1676437
title: Materials Data on V3(HO2)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: 10.17188/1676438
title: Materials Data on Li3SiNiO5 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: 10.17188/1676439
title: Materials Data on TlNiO3 by Materials Project

description: TlNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. Tl3+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.53–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms.
DOI: 10.17188/1676443
title: Materials Data on La2AgPb by Materials Project

description: La2AgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2AgPb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ag and one Pb atom. The La–Ag bond length is 2.89 Å. The La–Pb bond length is 2.98 Å. Ag is bonded in a linear geometry to two equivalent La atoms. Pb is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1676444
title: Materials Data on Ce4In5S13 by Materials Project

description: Ce4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.05 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.14 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded to five S2- atoms to form distorted InS5 tetrahedra that share corners with three InS6 octahedra and corners with two equivalent InS5 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of In–S bond distances ranging from 2.50–3.20 Å. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, a cornercorner with one InS5 tetrahedra, and edges with three equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of In–S bond distances ranging from 2.63–2.74 Å. In the third In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with four equivalent InS5 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.49 Å) and four longer (2.84 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the second S2- site, S2- is bonded to one Ce3+ and three In+2.80+ atoms to form distorted SCeIn3 trigonal pyramids that share corners with three SCe2In2 tetrahedra, corners with three equivalent SCeIn3 trigonal pyramids, and edges with two equivalent SCe4In trigonal bipyramids. In the third S2- site, S2- is bonded to four Ce3+ and one In+2.80+ atom to form distorted SCe4In trigonal bipyramids that share corners with three equivalent SCe2In2 tetrahedra, edges with three SCe2In2 tetrahedra, edges with two equivalent SCe4In trigonal bipyramids, and edges with two equivalent SCeIn3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ce3+ and two equivalent In+2.80+ atoms to form distorted SCe2In2 tetrahedra that share corners with six SCe2In2 tetrahedra, a cornercorner with one SCeIn3 trigonal pyramid, and edges with two equivalent SCe4In trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one In+2.80+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Ce3+ and two In+2.80+ atoms to form distorted SCe2In2 tetrahedra that share corners with six SCe2In2 tetrahedra, corners with three equivalent SCe4In trigonal bipyramids, corners with two equivalent SCeIn3 trigonal pyramids, and an edgeedge with one SCe4In trigonal bipyramid.
DOI: 10.17188/1676445
title: Materials Data on NdEuB12 by Materials Project

description: EuNdB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Eu–B bond lengths are 3.05 Å. Nd3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Nd–B bond lengths are 3.05 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent Nd3+, and five equivalent B+0.50- atoms. There is one shorter (1.66 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1676446
title: Materials Data on Li2MnSiO5 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: 10.17188/1676447
title: Materials Data on Al(FeS2)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: 10.17188/1676450
title: Materials Data on K2ZrS2(O5F)2 by Materials Project

description: K2ZrS2(O5F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. The K–F bond length is 2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. There are one shorter (2.67 Å) and one longer (2.86 Å) K–F bond lengths. Zr is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Zr–F bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Zr, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom.
DOI: 10.17188/1676451
title: Materials Data on LaSbPd by Materials Project

description: LaPdSb crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (3.18 Å) and three longer (3.45 Å) La–Pd bond lengths. There are three shorter (3.36 Å) and three longer (3.67 Å) La–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent La, three equivalent Pd, and one Sb atom. All Pd–Pd bond lengths are 2.89 Å. The Pd–Sb bond length is 3.21 Å. Sb is bonded in a 10-coordinate geometry to six equivalent La, one Pd, and three equivalent Sb atoms. All Sb–Sb bond lengths are 2.89 Å.
DOI: 10.17188/1676452
title: Materials Data on NdMoClO4 by Materials Project

description: NdMoO4Cl crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are one shorter (2.80 Å) and one longer (2.84 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Nd–Cl bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1676454
title: Materials Data on MnV2O4 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: 10.17188/1676455
title: Materials Data on TbPm3 by Materials Project

description: TbPm3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Pm atoms to form TbPm12 cuboctahedra that share corners with six equivalent TbPm12 cuboctahedra, corners with twelve equivalent PmTb4Pm8 cuboctahedra, edges with eighteen equivalent PmTb4Pm8 cuboctahedra, faces with eight equivalent TbPm12 cuboctahedra, and faces with twelve equivalent PmTb4Pm8 cuboctahedra. There are six shorter (3.64 Å) and six longer (3.65 Å) Tb–Pm bond lengths. Pm is bonded to four equivalent Tb and eight equivalent Pm atoms to form PmTb4Pm8 cuboctahedra that share corners with four equivalent TbPm12 cuboctahedra, corners with fourteen equivalent PmTb4Pm8 cuboctahedra, edges with six equivalent TbPm12 cuboctahedra, edges with twelve equivalent PmTb4Pm8 cuboctahedra, faces with four equivalent TbPm12 cuboctahedra, and faces with sixteen equivalent PmTb4Pm8 cuboctahedra. There are six shorter (3.64 Å) and two longer (3.66 Å) Pm–Pm bond lengths.
DOI: 10.17188/1676456
title: Materials Data on NdMoO5 by Materials Project

description: NdMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.57 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Nd and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom.
DOI: 10.17188/1676457
title: Materials Data on HoMg2Sc by Materials Project

description: Mg2HoSc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sc atoms. All Mg–Ho bond lengths are 3.20 Å. All Mg–Sc bond lengths are 3.20 Å. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1676458
title: Materials Data on ScCoO3 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: 10.17188/1676459
title: Materials Data on CsHo2Cl7 by Materials Project

description: CsHo2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–3.82 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.70–2.79 Å. In the second Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.70–2.74 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ho3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Ho3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Ho3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ho3+ atoms.
DOI: 10.17188/1676460
title: Materials Data on Be2AgPt by Materials Project

description: Be2PtAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2PtAg ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Pt and one Ag atom. The Be–Pt bond length is 2.06 Å. The Be–Ag bond length is 2.28 Å. Pt is bonded in a linear geometry to two equivalent Be atoms. Ag is bonded in a linear geometry to two equivalent Be atoms.