cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207608
title: Materials Data on Na3(CoO2)4 by Materials Project

description: Na3(CoO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.96 Å) Co–O bond length. In the third Co+3.25+ site, Co+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3Co2 square pyramids.
DOI: 10.17188/1207609
title: Materials Data on ZrAlCo2 by Materials Project

description: Co2ZrAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.63 Å. Co is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Co–Al bond lengths are 2.63 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1207610
title: Materials Data on Co2CuO4 by Materials Project

description: CuCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.95 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent CoO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCo3Cu trigonal pyramids. In the second O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Co3+ and one Cu2+ atom to form distorted corner-sharing OCo3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Co3+ and two Cu2+ atoms.
DOI: 10.17188/1207611
title: Materials Data on HoAl2 by Materials Project

description: HoAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Al atoms. All Ho–Ho bond lengths are 3.40 Å. All Ho–Al bond lengths are 3.25 Å. Al is bonded to six equivalent Ho and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlHo6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1207612
title: Materials Data on Ce(Al10Cr)2 by Materials Project

description: CeCr2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.21 Å) Ce–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlCeAl10Cr cuboctahedra, and faces with six equivalent AlCeAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.83 Å. In the second Al site, Al is bonded to one Ce, one Cr, and ten Al atoms to form distorted AlCeAl10Cr cuboctahedra that share corners with fifteen equivalent AlCeAl10Cr cuboctahedra, edges with two equivalent AlCeAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlCeAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–3.09 Å. In the third Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Al atoms.
DOI: 10.17188/1207613
title: Materials Data on MgTa2N3 by Materials Project

description: MgTa2N3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with three equivalent MgN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Mg–N bond lengths are 2.16 Å. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with two equivalent TaN6 octahedra, corners with four equivalent MgN6 octahedra, edges with two equivalent TaN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.21 Å) and two longer (2.22 Å) Ta–N bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent MgN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.14 Å. N3- is bonded to two equivalent Mg2+ and four Ta+3.50+ atoms to form a mixture of face, edge, and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°.
DOI: 10.17188/1207615
title: Materials Data on Na4Al3Si3HO13 by Materials Project

description: Na4Al3Si3HO13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1207616
title: Materials Data on SrLiPrTeO6 by Materials Project

description: LiSrPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.12 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.89 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Te–O bond distances ranging from 1.93–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, two equivalent Pr3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, one Pr3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, one Pr3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, one Pr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, one Pr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, one Pr3+, and one Te6+ atom.
DOI: 10.17188/1207617
title: Materials Data on BaHgO2 by Materials Project

description: HgBaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. All Ba–O bond lengths are 2.74 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Ba2+ and one Hg2+ atom to form a mixture of corner and edge-sharing OBa3Hg tetrahedra.
DOI: 10.17188/1207618
title: Materials Data on CaLaTiCrO6 by Materials Project

description: CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom.
DOI: 10.17188/1207619
title: Materials Data on K2(SO2)3 by Materials Project

description: (KSO3)2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom.
DOI: 10.17188/1207620
title: Materials Data on CaTiFe(PO4)3 by Materials Project

description: CaTiFeP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.42 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.07 Å) Ti–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1207621
title: Materials Data on CaScAlSiO6 by Materials Project

description: CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Sc3+, and one Al3+ atom to form distorted edge-sharing OCaSc2Al tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1207622
title: Materials Data on Cd2GeO4 by Materials Project

description: Cd2GeO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight CdO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Cd–O bond distances ranging from 2.29–2.47 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.33–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.
DOI: 10.17188/1207623
title: Materials Data on KBO2 by Materials Project

description: KBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.
DOI: 10.17188/1207624
title: Materials Data on U3Sb4 by Materials Project

description: U3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U4+ is bonded to eight equivalent Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing USb8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.19 Å) U–Sb bond lengths. Sb3- is bonded to six equivalent U4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbU6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1207627
title: Materials Data on Zn3GaB6PO12 by Materials Project

description: Zn3GaB6PO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to one P3- and three O2- atoms. The Zn–P bond length is 2.25 Å. There are one shorter (2.01 Å) and two longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded in a 4-coordinate geometry to one P3- and three equivalent O2- atoms. The Ga–P bond length is 2.26 Å. All Ga–O bond lengths are 1.94 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.53 Å) B–O bond length. P3- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.
DOI: 10.17188/1207628
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (3.07 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ag–S bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ag1+ and two equivalent Sb3+ atoms.