cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202550
title: Materials Data on TlAs5S8 by Materials Project

description: TlAs5S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.74 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.39 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two As3+ atoms.
DOI: 10.17188/1202551
title: Materials Data on Mg(BiO3)2 by Materials Project

description: MgBi2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mg–O bond lengths are 2.11 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Bi–O bond distances ranging from 2.14–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1202552
title: Materials Data on DyCl3 by Materials Project

description: DyCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two DyCl3 sheets oriented in the (0, 1, 0) direction. Dy3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1202553
title: Materials Data on TbCsF5 by Materials Project

description: CsTbF5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.52 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tb4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Tb4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Tb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1202554
title: Materials Data on SbPt by Materials Project

description: PtSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, face, and corner-sharing PtSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–Sb bond lengths are 2.80 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Pt2+ atoms.
DOI: 10.17188/1202555
title: Materials Data on Li4P2O7 by Materials Project

description: Li4P2O7 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.10 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 a cornercorner with one PO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with seven LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of corner and edge-sharing OLi3P tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two P5+ atoms.
DOI: 10.17188/1202556
title: Materials Data on Fe3W3N by Materials Project

description: Fe3W3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.70 Å) and two longer (2.72 Å) W–Fe bond lengths. Both W–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. All Fe–Fe bond lengths are 2.44 Å. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1202557
title: Materials Data on CsAuI3 by Materials Project

description: CsAuI3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight AuI6 octahedra. There are four shorter (4.26 Å) and eight longer (4.34 Å) Cs–I bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (3.27 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form AuI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.71 Å) and two longer (3.63 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Cs1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.
DOI: 10.17188/1202558
title: Materials Data on Hg2P2O7 by Materials Project

description: Hg2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.24–2.62 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.84 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 three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.
DOI: 10.17188/1202560
title: Materials Data on Ba2Ta15O32 by Materials Project

description: Ba2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ba–O bond distances ranging from 2.94–3.19 Å. There are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.95 Å) and three longer (2.08 Å) Ta–O bond lengths. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.11 Å. In the fourth Ta4+ site, Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ta4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.
DOI: 10.17188/1202561
title: Materials Data on ErSeI by Materials Project

description: ErSeI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErSeI sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing ErSe4I2 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.83 Å) and two longer (2.85 Å) Er–Se bond lengths. Both Er–I bond lengths are 3.03 Å. Se2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1202562
title: Materials Data on Br2O by Materials Project

description: OBr2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four bromoether molecules. O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.87 Å) and one longer (1.98 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1202563
title: Materials Data on LiNb3Cl8 by Materials Project

description: LiNb3Cl8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Li–Cl bond distances ranging from 2.35–2.82 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl5 trigonal bipyramid, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four NbCl5 square pyramids and corners with two equivalent LiCl5 trigonal bipyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl5 trigonal bipyramid, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Nb–Cl bond distances ranging from 2.46–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Li1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+2.33+ atoms.
DOI: 10.17188/1202564
title: Materials Data on Re3(TeI)7 by Materials Project

description: Re3(TeI)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re3(TeI)7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. In the second Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. In the third Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.36 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.85 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.72 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.06 Å) and one longer (4.27 Å) Te–I bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and one I1- atom. The Te–I bond length is 4.12 Å. In the sixth Te2- site, Te2- is bonded in a 11-coordinate geometry to three Re7+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.36 Å) and one longer (4.60 Å) Te–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to eight Te2- atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.
DOI: 10.17188/1202565
title: Materials Data on Cs2Cu5Se4 by Materials Project

description: Cs2Cu5Se4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.69 Å) and four longer (3.90 Å) Cs–Se bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.78 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 1-coordinate geometry to one Cu+1.20+ and four Se2- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Se bond distances ranging from 2.38–2.82 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Cu+1.20+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and four Cu+1.20+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cs1+ and four Cu+1.20+ atoms.
DOI: 10.17188/1202566
title: Materials Data on KAg5S3 by Materials Project

description: KAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form face-sharing KS6 octahedra. There are three shorter (3.27 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form face-sharing KS6 octahedra. All K–S bond lengths are 3.28 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms.