cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204213
title: Materials Data on Na2Mn2Se3 by Materials Project

description: Na2Mn2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with five NaSe6 octahedra, corners with six MnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three MnSe4 tetrahedra, edges with two equivalent NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Na–Se bond distances ranging from 2.89–3.47 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight MnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with four MnSe4 tetrahedra, and faces with two equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 3.07–3.14 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six MnSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with five NaSe6 octahedra, and edges with six MnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 3.06–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with three equivalent MnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two MnSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Mn–Se bond distances ranging from 2.52–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three NaSe6 octahedra, corners with five MnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one MnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mn–Se bond distances ranging from 2.53–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa4Mn2 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to four Na1+ and three Mn2+ atoms.
DOI: 10.17188/1204214
title: Materials Data on Cd4P2Cl3 by Materials Project

description: Cd4P2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Cl1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to two P+2.50- and two equivalent Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Cd–P bond lengths. There are one shorter (2.75 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1204215
title: Materials Data on TePdI by Materials Project

description: PdTeI crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent Te1- and two equivalent I1- atoms to form a mixture of corner and edge-sharing PdTe4I2 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.64 Å) and two longer (2.87 Å) Pd–Te bond lengths. Both Pd–I bond lengths are 2.77 Å. Te1- is bonded in a distorted see-saw-like geometry to four equivalent Pd2+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.
DOI: 10.17188/1204216
title: Materials Data on Ga3Ni5Ge2 by Materials Project

description: Ni5Ga3Ge2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.63 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.61 Å. There are two shorter (2.44 Å) and one longer (2.73 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.46–2.60 Å. There are two shorter (2.46 Å) and one longer (2.66 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. Both Ni–Ga bond lengths are 2.53 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Ni and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Ni, four equivalent Ga, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ni and two equivalent Ga atoms.
DOI: 10.17188/1204217
title: Materials Data on CsMgBr3 by Materials Project

description: CsMgBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent MgBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent MgBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.91 Å) and six longer (4.08 Å) Cs–Br bond lengths. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent MgBr6 octahedra. All Mg–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1204218
title: Materials Data on CsMgI3 by Materials Project

description: CsMgI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent MgI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent MgI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.19 Å) and six longer (4.34 Å) Cs–I bond lengths. Mg2+ is bonded to six equivalent I1- atoms to form MgI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent MgI6 octahedra. All Mg–I bond lengths are 2.95 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1204219
title: Materials Data on NiGePt2 by Materials Project

description: Pt2NiGe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Ge2+ atoms. All Pt–Pt bond lengths are 2.80 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Pt–Ni bond lengths. There are two shorter (2.58 Å) and two longer (2.90 Å) Pt–Ge bond lengths. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Ge2+ atoms. All Pt–Ni bond lengths are 2.74 Å. All Pt–Ge bond lengths are 2.69 Å. Ni2+ is bonded in a 8-coordinate geometry to eight Pt2- and two equivalent Ge2+ atoms. Both Ni–Ge bond lengths are 2.42 Å. Ge2+ is bonded in a 10-coordinate geometry to eight Pt2- and two equivalent Ni2+ atoms.
DOI: 10.17188/1204220
title: Materials Data on SrLiN by Materials Project

description: LiSrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.97 Å. Sr2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. All Sr–N bond lengths are 2.65 Å. N3- is bonded to two equivalent Li1+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing NSr4Li2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1204221
title: Materials Data on CaSi2O5 by Materials Project

description: CaSi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and corners with two equivalent SiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two SiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.69–1.84 Å. In the fourth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.78–1.88 Å. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.76–1.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Si4+ atoms to form distorted corner-sharing OCa2Si2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.
DOI: 10.17188/1204222
title: Materials Data on RbB3O5 by Materials Project

description: RbB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to three equivalent Rb1+ and two B3+ atoms.
DOI: 10.17188/1204223
title: Materials Data on PrBPd3 by Materials Project

description: PrPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pd atoms to form PrPd12 cuboctahedra that share corners with twelve equivalent PrPd12 cuboctahedra, faces with six equivalent PrPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Pr–Pd bond lengths are 3.11 Å. Pd is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.20 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent PrPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204224
title: Materials Data on Ca10P6O25 by Materials Project

description: Ca10(PO4)6O crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.47 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted edge-sharing OCa3P tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.
DOI: 10.17188/1204225
title: Materials Data on UCO5 by Materials Project

description: UO2CO3 crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two carbonic acid molecules and two pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules.
DOI: 10.17188/1204226
title: Materials Data on GdBO3 by Materials Project

description: GdBO3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.54 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two equivalent B3+ atoms.
DOI: 10.17188/1204227
title: Materials Data on RbMnBr3 by Materials Project

description: RbMnBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent MnBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent MnBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.82 Å) and six longer (3.99 Å) Rb–Br bond lengths. Mn2+ is bonded to six equivalent Br1- atoms to form MnBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent MnBr6 octahedra. All Mn–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1204228
title: Materials Data on RbHF2 by Materials Project

description: RbHF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 2.96 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one H1+ atom.
DOI: 10.17188/1204229
title: Materials Data on Pt5Se4 by Materials Project

description: Pt5Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt+1.60+ sites. In the first Pt+1.60+ site, Pt+1.60+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Pt–Se bond distances ranging from 2.48–2.52 Å. In the second Pt+1.60+ site, Pt+1.60+ is bonded to four Se2- atoms to form distorted corner-sharing PtSe4 trigonal pyramids. There are a spread of Pt–Se bond distances ranging from 2.47–2.64 Å. In the third Pt+1.60+ site, Pt+1.60+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pt–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form distorted corner-sharing SePt4 tetrahedra. In the second Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form a mixture of distorted corner and edge-sharing SePt4 tetrahedra.
DOI: 10.17188/1204230
title: Materials Data on Sc5(NiTe)2 by Materials Project

description: Sc5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.60 Å) and one longer (2.65 Å) Sc–Ni bond lengths. There are one shorter (2.99 Å) and two longer (3.08 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Ni and one Te atom. There are a spread of Sc–Ni bond distances ranging from 2.63–2.86 Å. The Sc–Te bond length is 3.18 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.66 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.69 Å. There are a spread of Sc–Te bond distances ranging from 2.99–3.16 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.62 Å) and one longer (2.85 Å) Sc–Ni bond lengths. There are one shorter (3.01 Å) and two longer (3.03 Å) Sc–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to seven Sc and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1204231
title: Materials Data on CuAgTe2 by Materials Project

description: AgCuTe2 is Vulcanite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one AgCuTe2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, four equivalent Cu2+, and four Te+1.50- atoms. Both Ag–Ag bond lengths are 3.15 Å. All Ag–Cu bond lengths are 2.81 Å. There are two shorter (2.76 Å) and two longer (2.95 Å) Ag–Te bond lengths. Cu2+ is bonded in a 2-coordinate geometry to four equivalent Ag1+ and four Te+1.50- atoms. There are two shorter (2.67 Å) and two longer (3.07 Å) Cu–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Ag1+, two equivalent Cu2+, and two equivalent Te+1.50- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Ag1+, two equivalent Cu2+, and two equivalent Te+1.50- atoms. Both Te–Te bond lengths are 3.15 Å.