cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271492
title: Materials Data on Rb2U2O7 by Materials Project

description: Rb2U2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent UO6 octahedra and edges with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rb–O bond distances ranging from 2.83–2.96 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five equivalent UO6 octahedra, corners with six equivalent RbO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of U–O bond distances ranging from 1.89–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1271493
title: Materials Data on Rb3Al2(PO4)3 by Materials Project

description: Rb3Al2(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.23 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 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 AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1271494
title: Materials Data on AgCN3O2 by Materials Project

description: AgCN3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two AgCN3O2 sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 7-coordinate geometry to two N+0.33- and one O2- atom. There are one shorter (2.16 Å) and one longer (2.24 Å) Ag–N bond lengths. The Ag–O bond length is 2.58 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag1+, one C4+, and one N+0.33- atom. The N–N bond length is 1.38 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N+0.33- atom.
DOI: 10.17188/1271495
title: Materials Data on Li2B4O7 by Materials Project

description: Li2B4O7 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two equivalent B3+ atoms.
DOI: 10.17188/1271496
title: Materials Data on UTl2(TeO4)2 by Materials Project

description: UTl2(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.29 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.47 Å) and one longer (2.90 Å) Tl–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.70 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, two equivalent Tl1+, and one Te4+ atom.
DOI: 10.17188/1271497
title: Materials Data on Na2FeCuF7 by Materials Project

description: Na2FeCuF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and edges with four CuF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Na–F bond distances ranging from 2.18–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.98 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four CuF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids and corners with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 1.95–1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Cu–F bond distances ranging from 1.92–2.22 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Cu–F bond distances ranging from 1.93–2.27 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one Cu2+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+, one Fe3+, and one Cu2+ atom.
DOI: 10.5517/ccdc.csd.cc25qx50
title: CCDC 2018012: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.5517/ccdc.csd.cc25qx61
title: CCDC 2018013: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.17188/1271498
title: Materials Data on Pr3Si2S8Br by Materials Project

description: Pr3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.09 Å. The Pr–Br bond length is 3.42 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Pr–S bond distances ranging from 2.91–3.32 Å. The Pr–Br bond length is 3.08 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Pr3+ atoms.
DOI: 10.5517/ccdc.csd.cc25qx72
title: CCDC 2018014: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.5517/ccdc.csd.cc25qx83
title: CCDC 2018015: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.5517/ccdc.csd.cc25qx94
title: CCDC 2018016: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.5517/ccdc.csd.cc25qxb5
title: CCDC 2018017: Experimental Crystal Structure Determination

description: Related Article:  Sebastian Haaf, Elisabeth Kaifer, Hubert Wadepohl, Hans‐Jörg Himmel|2020|Chem.-Eur.J.|27|959|doi:10.1002/chem.202003469
DOI: 10.17188/1271500
title: Materials Data on Zn2B2PbO6 by Materials Project

description: Zn2B2PbO6 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is three shorter (1.97 Å) and one longer (2.00 Å) Zn–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Pb2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.56 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one B3+, and one Pb2+ atom.
DOI: 10.5517/ccdc.csd.cc25rdr3
title: CCDC 2018495: Experimental Crystal Structure Determination

description: Related Article: Tian Lu, Yuna He, Jia Song, Zhengwen Hou, Hongquan Yin, Guijuan Fan, Fu-Xue Chen|2021|New J.Chem.|45|526|doi:10.1039/D0NJ05530A
DOI: 10.5517/ccdc.csd.cc25rnby
title: CCDC 2018730: Experimental Crystal Structure Determination

description: Related Article: Tian Lu, Yuna He, Jia Song, Zhengwen Hou, Hongquan Yin, Guijuan Fan, Fu-Xue Chen|2021|New J.Chem.|45|526|doi:10.1039/D0NJ05530A
DOI: 10.17188/1271501
title: Materials Data on Rb3NaTiO4 by Materials Project

description: Rb3NaTiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.14 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+, one Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two equivalent Na1+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Ti4+ atom.
DOI: 10.17188/1271502
title: Materials Data on BaY2Si3O10 by Materials Project

description: BaY2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom.
DOI: 10.17188/1271503
title: Materials Data on Gd(IO3)3 by Materials Project

description: Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1271504
title: Materials Data on La2C2N4O by Materials Project

description: La2C2N4O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of La–N bond distances ranging from 2.60–2.84 Å. There are one shorter (2.42 Å) and one longer (2.46 Å) La–O bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1271505
title: Materials Data on Ba2V(CuS2)3 by Materials Project

description: Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with three CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.20 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1271506
title: Materials Data on Ce(SiAg)2 by Materials Project

description: CeAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.21 Å. Ag2+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Ag2+, and one Si4- atom. The Si–Si bond length is 2.32 Å.