cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266298
title: Materials Data on Rb2Ge2Se5 by Materials Project

description: Rb2Ge2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.29–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.29–2.43 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Rb1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+ and two Ge4+ atoms to form distorted edge-sharing SeRb3Ge2 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1266299
title: Materials Data on Tb3Ni13B2 by Materials Project

description: Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.87 Å. All Tb–B bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiTb4Ni8 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Tb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1266300
title: Materials Data on In3Te4 by Materials Project

description: In3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In3Te4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All In–Te bond lengths are 3.07 Å. In the second In+2.67+ site, In+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.91 Å) and three longer (3.27 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six In+2.67+ atoms to form a mixture of edge and corner-sharing TeIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In+2.67+ atoms.
DOI: 10.17188/1266301
title: Materials Data on Pr2Co3Ge5 by Materials Project

description: Pr2Co3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to seven Co and ten Ge atoms. There are a spread of Pr–Co bond distances ranging from 3.13–3.44 Å. There are a spread of Pr–Ge bond distances ranging from 2.95–3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.44 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Co, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Co atoms.
DOI: 10.17188/1266302
title: Materials Data on Na2(ReS2)3 by Materials Project

description: Na2(ReS2)3 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 in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.41 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SNa3Re2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.11 Å.
DOI: 10.17188/1266303
title: Materials Data on Rb2Cd(PSe3)2 by Materials Project

description: Rb2Cd(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.19 Å. Cd2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.82–3.02 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Cd2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Cd2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Cd2+, and one P4+ atom.
DOI: 10.17188/1266304
title: Materials Data on CsCdBr3 by Materials Project

description: CsCdBr3 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 CdBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CdBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.94 Å) and six longer (4.16 Å) Cs–Br bond lengths. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CdBr6 octahedra. All Cd–Br bond lengths are 2.82 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1266305
title: Materials Data on LiGa2Ir by Materials Project

description: LiIrGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Ga atoms. All Li–Ir bond lengths are 3.05 Å. All Li–Ga bond lengths are 2.64 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.
DOI: 10.17188/1266306
title: Materials Data on AlH15(NF)6 by Materials Project

description: AlNH3F6(NH2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight ammonia molecules, and four AlNH3F6 clusters. In each AlNH3F6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1266307
title: Materials Data on KH18OsN6(ClO2)4 by Materials Project

description: K(O2Cl)4OsN6H18 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three OsN6H18 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each OsN6H18 cluster, Os3+ is bonded in an octahedral geometry to six equivalent N+0.33- atoms. All Os–N bond lengths are 2.13 Å. N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.95 Å. Both K–Cl bond lengths are 3.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.
DOI: 10.17188/1266309
title: Materials Data on KSbF6 by Materials Project

description: KSbF6 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.74 Å. Sb5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Sb5+ atom.
DOI: 10.17188/1266310
title: Materials Data on Zr2(NiP)3 by Materials Project

description: Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent NiP4 tetrahedra, and a faceface with one ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one ZrP6 octahedra, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zr2+ and two Ni+1.67+ atoms to form distorted edge-sharing PZr5Ni2 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Ni+1.67+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Zr2+ and four Ni+1.67+ atoms.
DOI: 10.17188/1266311
title: Materials Data on HfNCl by Materials Project

description: HfNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNCl sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NHf4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1266312
title: Materials Data on ZrBrN by Materials Project

description: ZrNBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNBr sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. All Zr–Br bond lengths are 2.92 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1266313
title: Materials Data on FeHgC4(SN)4 by Materials Project

description: FeHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Fe–N bond lengths are 1.95 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.64 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Fe2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1266314
title: Materials Data on MnHgC4(SN)4 by Materials Project

description: MnHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Mn–N bond lengths are 2.03 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1266315
title: Materials Data on K2Ag(AsSe2)3 by Materials Project

description: K2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.60 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ag1+ is bonded to four Se2- atoms to form distorted edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.84 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form distorted SeK3As2 square pyramids that share corners with two equivalent SeK3As2 square pyramids, a cornercorner with one SeK2As2 trigonal pyramid, and an edgeedge with one SeK2As2 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded to two equivalent K1+ and two As3+ atoms to form distorted SeK2As2 trigonal pyramids that share a cornercorner with one SeK3As2 square pyramid, corners with two equivalent SeK2As2 trigonal pyramids, and an edgeedge with one SeK3As2 square pyramid. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, two equivalent Ag1+, and one As3+ atom.
DOI: 10.17188/1266316
title: Materials Data on Rb2Ag(AsSe2)3 by Materials Project

description: Rb2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–3.93 Å. Ag1+ is bonded to four Se2- atoms to form edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.82 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted corner-sharing SeRb2As2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent Ag1+, and one As3+ atom.
DOI: 10.17188/1266318
title: Materials Data on TlCu5Se3 by Materials Project

description: TlCu5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.63 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.45 Å) and two longer (2.56 Å) Cu–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.34 Å) and four longer (3.44 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms.