cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652020
title: Materials Data on EuHO3 by Materials Project

description: EuHO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Eu and one H atom.
DOI: 10.17188/1652021
title: Materials Data on La2Al7Ni by Materials Project

description: La2NiAl7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.39 Å. There are a spread of La–Al bond distances ranging from 3.20–3.51 Å. In the second La site, La is bonded in a 8-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.36 Å. There are a spread of La–Al bond distances ranging from 3.22–3.46 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.38 Å. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.40 Å. There are a spread of La–Al bond distances ranging from 3.20–3.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four La and five Al atoms. There are one shorter (2.36 Å) and four longer (2.40 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four La and five Al atoms. There are one shorter (2.35 Å) and four longer (2.40 Å) Ni–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four La and one Ni atom. In the second Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.54 Å) and four longer (2.65 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted single-bond geometry to four La, one Ni, and two Al atoms. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four La, one Ni, and two Al atoms. There are one shorter (2.65 Å) and one longer (2.69 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.55 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four La and one Ni atom. In the eighth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms.
DOI: 10.17188/1652022
title: Materials Data on Nd2MgSe4 by Materials Project

description: MgNd2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent NdSe6 pentagonal pyramids and a faceface with one NdSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.26 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent NdSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Nd–Se bond distances ranging from 2.79–3.08 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Nd3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms.
DOI: 10.17188/1652023
title: Materials Data on Gd3InS6 by Materials Project

description: Gd3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–2.95 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.08 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.94 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with four equivalent SGd3In2 trigonal bipyramids, corners with three equivalent SGd3In trigonal pyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In trigonal pyramids, edges with two equivalent SGd4In square pyramids, and edges with four equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Gd3+ and one In3+ atom to form distorted SGd3In trigonal pyramids that share corners with two equivalent SGd4In square pyramids, corners with three equivalent SGd3In2 trigonal bipyramids, and corners with three equivalent SGd3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.
DOI: 10.17188/1652024
title: Materials Data on Mo2C5N3O14 by Materials Project

description: (MoC2NO6)4N2(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules; four carbon dioxide molecules; and two MoC2NO6 sheets oriented in the (0, 0, 1) direction. In each MoC2NO6 sheet, Mo+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N+0.33- is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom.
DOI: 10.17188/1652025
title: Materials Data on CsGd(MoO4)2 by Materials Project

description: CsGd(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.15 Å) and four longer (3.38 Å) Cs–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.54 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1652026
title: Materials Data on KNaNb2O6 by Materials Project

description: KNaNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–3.13 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1652027
title: Materials Data on Sr4Li(RuO4)3 by Materials Project

description: LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.
DOI: 10.17188/1652029
title: Materials Data on DyGePd2 by Materials Project

description: DyPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Dy–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.07 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Dy and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.54–2.67 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pd atoms.
DOI: 10.17188/1652031
title: Materials Data on Li8TeN2 by Materials Project

description: Li8N2Te crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and two equivalent Te2- atoms. There are one shorter (2.10 Å) and one longer (2.23 Å) Li–N bond lengths. There are one shorter (2.90 Å) and one longer (2.95 Å) Li–Te bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.13 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and one Te2- atom. Both Li–N bond lengths are 2.12 Å. The Li–Te bond length is 2.77 Å. N3- is bonded in a 9-coordinate geometry to nine Li1+ atoms. Te2- is bonded in a 12-coordinate geometry to nine Li1+ atoms.
DOI: 10.17188/1652032
title: Materials Data on Na4Mn3P4O15 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652033
title: Materials Data on Li5Nb2Ni5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652034
title: Materials Data on Co(NiSe2)2 by Materials Project

description: CoNi2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent NiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.36–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, a faceface with one CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.41–2.51 Å. In the second Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.38–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SeCoNi3 trigonal pyramids that share corners with three SeCoNi3 trigonal pyramids and edges with two equivalent SeCo2Ni2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Co4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeCo2Ni2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Co4+ and four Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three Ni2+ atoms.
DOI: 10.17188/1652035
title: Materials Data on AlH8N2O2F5 by Materials Project

description: AlN2H8O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is two shorter (1.81 Å) and four longer (1.84 Å) Al–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ 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 bent 120 degrees geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1652036
title: Materials Data on Mg2NiPt by Materials Project

description: Mg2PtNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PtNi ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pt and one Ni atom. The Mg–Pt bond length is 2.40 Å. The Mg–Ni bond length is 2.42 Å. Pt is bonded in a linear geometry to two equivalent Mg atoms. Ni is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1652037
title: Materials Data on Ba2CaCu2MoO8 by Materials Project

description: Ba2CaMoCu2O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.88 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) Mo–O bond length. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mo6+ atom.
DOI: 10.17188/1652038
title: Materials Data on CuAgS by Materials Project

description: AgCuS crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ag–S bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.25 Å) and one longer (2.36 Å) Cu–S bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Cu1+ atoms.