cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288911
title: Materials Data on Li2Cu7F16 by Materials Project

description: Li2Cu7F16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.70 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.59 Å. In the third Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.58 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.95–2.14 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra.
DOI: 10.17188/1288912
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu1+, and one C4+ atom.
DOI: 10.17188/1288913
title: Materials Data on Dy2CO5 by Materials Project

description: Dy2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Dy3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ and one C4+ atom.
DOI: 10.17188/1288914
title: Materials Data on La2Th2O7 by Materials Project

description: Th2La2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.50 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with two equivalent OLa2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OLa2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra.
DOI: 10.17188/1288915
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. There are three shorter (2.28 Å) and one longer (2.71 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.37–2.89 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to five equivalent Bi3+ atoms.
DOI: 10.17188/1288916
title: Materials Data on Li2BiO3 by Materials Project

description: Li2BiO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.27 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Li and two equivalent Bi atoms to form OLi4Bi2 octahedra that share corners with two equivalent OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 trigonal bipyramids, edges with two equivalent OLi4Bi2 octahedra, and edges with eight equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three equivalent Li and two equivalent Bi atoms to form OLi3Bi2 trigonal bipyramids that share corners with two equivalent OLi4Bi2 octahedra, corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with four equivalent OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1288917
title: Materials Data on HoIO by Materials Project

description: HoOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOI sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.25 Å) and three longer (2.32 Å) Ho–O bond lengths. All Ho–I bond lengths are 3.14 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.
DOI: 10.17188/1288918
title: Materials Data on YbTiO3 by Materials Project

description: YbTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent YbO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.28 Å) and three longer (2.37 Å) Yb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one YbO6 pentagonal pyramid. There are three shorter (1.89 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1288941
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent CuF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–F bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.64 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four equivalent CuF6 octahedra, corners with three equivalent LiF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cu–F bond distances ranging from 1.92–2.45 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to three Li1+ and one Cu2+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1288942
title: Materials Data on HoIO by Materials Project

description: HoOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one HoOI sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ho–O bond lengths are 2.25 Å. All Ho–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Ho3+ atoms.
DOI: 10.17188/1288943
title: Materials Data on SrH2(SeO3)2 by Materials Project

description: SrH2(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH2(SeO3)2 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.
DOI: 10.17188/1288944
title: Materials Data on Li2CuPO4 by Materials Project

description: Li2CuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1288945
title: Materials Data on SrCu2O3 by Materials Project

description: SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with three equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu2 tetrahedra, and edges with three equivalent OSr2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr2Cu2 tetrahedra that share corners with two equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, and edges with four equivalent OSr2Cu3 trigonal bipyramids.
DOI: 10.17188/1288946
title: Materials Data on CaH4SO6 by Materials Project

description: CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom.
DOI: 10.17188/1288947
title: Materials Data on Yb4Sb2O by Materials Project

description: Yb4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Yb–Sb bond lengths are 3.24 Å. Both Yb–O bond lengths are 2.32 Å. In the second Yb2+ site, Yb2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing YbSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.20 Å) and four longer (3.31 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.64 Å. Sb3- is bonded in a 9-coordinate geometry to nine Yb2+ atoms. O2- is bonded to six Yb2+ atoms to form corner-sharing OYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288948
title: Materials Data on Li2WS4 by Materials Project

description: Li2WS4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two Li2WS4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Li–S bond lengths are 2.51 Å. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent LiS4 tetrahedra. All W–S bond lengths are 2.21 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one W6+ atom.
DOI: 10.17188/1288950
title: Materials Data on Li3Cu2F8 by Materials Project

description: Li3Cu2F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.88–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms.
DOI: 10.17188/1288951
title: Materials Data on Li5CuF8 by Materials Project

description: Li5CuF8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra and corners with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.85 Å) and three longer (1.96 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent CuF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Li–F bond lengths. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent LiF6 octahedra. All Cu–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to four Li1+ atoms to form distorted corner-sharing FLi4 tetrahedra.
DOI: 10.17188/1288952
title: Materials Data on LiAgF4 by Materials Project

description: LiAgF4 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent AgF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–F bond distances ranging from 2.02–2.14 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ag–F bond distances ranging from 1.98–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.
DOI: 10.17188/1288953
title: Materials Data on FeCuS2 by Materials Project

description: CuFeS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuFeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.30 Å) Fe–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form distorted SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and edges with three equivalent SFe3Cu tetrahedra. In the second S2- site, S2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form distorted SFe3Cu tetrahedra that share corners with six equivalent SFe3Cu tetrahedra and edges with three equivalent SFeCu3 tetrahedra.