cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289613
title: Materials Data on TbSi2Rh3 by Materials Project

description: TbRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Tb–Rh bond lengths are 3.32 Å. All Tb–Si bond lengths are 3.19 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Rh atoms.
DOI: 10.17188/1289614
title: Materials Data on SmAsO4 by Materials Project

description: SmAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.60 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom.
DOI: 10.17188/1289615
title: Materials Data on Cu3OF5 by Materials Project

description: Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.35 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.
DOI: 10.17188/1289628
title: Materials Data on KHoO2 by Materials Project

description: KHoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent HoO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.81 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ho–O bond lengths are 2.31 Å. O2- is bonded to three equivalent K1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing OK3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289629
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.28–3.32 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ca–I bond distances ranging from 3.16–3.22 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289630
title: Materials Data on Rb3ClO by Materials Project

description: Rb3OCl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Rb–O bond lengths are 2.77 Å. All Rb–Cl bond lengths are 3.91 Å. O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight equivalent ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to twelve equivalent Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve equivalent ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight equivalent ORb6 octahedra.
DOI: 10.17188/1289632
title: Materials Data on BaTl2O4 by Materials Project

description: Tl2BaO4 crystallizes in the orthorhombic Pnma 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 2.74–2.92 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.30–2.38 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.23–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tl3+ atoms.
DOI: 10.17188/1289633
title: Materials Data on LiSbCSO7 by Materials Project

description: LiCSbSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.62 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.39 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1289634
title: Materials Data on Y(BO2)3 by Materials Project

description: Y(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.49 Å) B–O bond length. In the second 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 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom.
DOI: 10.17188/1289635
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.58–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.55 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1289636
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.66 Å. La3+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.14–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1289637
title: Materials Data on Ga3NO3 (SG:174) 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: 10.17188/1289638
title: Materials Data on SmTlO2 by Materials Project

description: SmTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.38 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.97 Å. O2- is bonded to three equivalent Sm3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing OSm3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289639
title: Materials Data on DyAlO3 by Materials Project

description: DyAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Dy3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.25 Å) and six longer (2.65 Å) Dy–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1289640
title: Materials Data on LiTi3O6 by Materials Project

description: LiTi3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.67+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, edges with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with three equivalent OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.67+ atoms to form OLiTi3 trigonal pyramids that share corners with three equivalent OLiTi3 tetrahedra, corners with two equivalent OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra.
DOI: 10.17188/1289641
title: Materials Data on Ba3SiO by Materials Project

description: Ba3SiO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. All Ba–Si bond lengths are 3.84 Å. Both Ba–O bond lengths are 2.71 Å. Si4- is bonded to twelve equivalent Ba2+ atoms to form SiBa12 cuboctahedra that share corners with twelve equivalent SiBa12 cuboctahedra, faces with six equivalent SiBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SiBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289642
title: Materials Data on SrSm2O4 by Materials Project

description: SrSm2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- atoms to form SrO4 tetrahedra that share corners with twelve equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Sr–O bond lengths are 2.45 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent SrO4 tetrahedra and edges with six equivalent SmO6 octahedra. There are two shorter (2.37 Å) and four longer (2.38 Å) Sm–O bond lengths. O2- is bonded to one Sr2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSrSm3 tetrahedra.
DOI: 10.17188/1289643
title: Materials Data on ErBiO3 by Materials Project

description: BiErO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent ErO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are three shorter (2.22 Å) and three longer (2.34 Å) Er–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent ErO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent ErO6 octahedra, and a faceface with one ErO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.33 Å) and three longer (2.53 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Er3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289644
title: Materials Data on Cu6OF11 by Materials Project

description: Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.92 Å) and two longer (2.35 Å) Cu–F bond lengths. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.94–2.31 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.88 Å) and one longer (2.07 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.
DOI: 10.17188/1289645
title: Materials Data on Ag2Se by Materials Project

description: Ag2Se crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.07 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.12 Å. Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.