cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206767
title: Materials Data on Dy2Ti2O7 by Materials Project

description: Dy2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent DyO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.20 Å) and six longer (2.49 Å) Dy–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1206768
title: Materials Data on Li6Br3N by Materials Project

description: Li6NBr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.56 Å) and two longer (2.75 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.58–2.93 Å. N3- is bonded in an octahedral geometry to six Li1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms.
DOI: 10.17188/1206769
title: Materials Data on YMgNi4 by Materials Project

description: MgYNi4 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve Ni atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Mg–Y bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.87–2.93 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–2.91 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.51 Å. In the second Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1206770
title: Materials Data on MgAl2O4 by Materials Project

description: MgAl2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.96 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six equivalent AlO6 octahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.83 Å) and one longer (1.91 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms.
DOI: 10.17188/1206771
title: Materials Data on H4NCl by Materials Project

description: NH4Cl is Silicon tetrafluoride-derived structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one ammonium molecule and one hydrochloric acid molecule.
DOI: 10.17188/1206772
title: Materials Data on Nd3Cu3Sb4 by Materials Project

description: Nd3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.35 Å) and four longer (3.41 Å) Nd–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.72 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1206774
title: Materials Data on Tl9BiTe6 by Materials Project

description: Tl9BiTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.49 Å) and two longer (3.52 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.22 Å) and four longer (3.23 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.
DOI: 10.17188/1206775
title: Materials Data on Ce(CoSi)2 by Materials Project

description: CeCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1206776
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ag–S bond distances ranging from 2.74–2.96 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–S bond distances ranging from 2.74–2.78 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1206778
title: Materials Data on Tb2CdS4 by Materials Project

description: Tb2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.21 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.68 Å) and four longer (3.23 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1206779
title: Materials Data on HoTaO4 by Materials Project

description: HoTaO4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.30 Å. Ta5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ta–O bond lengths are 2.16 Å. O2- is bonded to two equivalent Ho3+ and two equivalent Ta5+ atoms to form a mixture of edge and corner-sharing OHo2Ta2 tetrahedra.
DOI: 10.17188/1206780
title: Materials Data on H4IN by Materials Project

description: NH4I is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydriodic acid molecules.
DOI: 10.17188/1206781
title: Materials Data on SbPO4 by Materials Project

description: SbPO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SbPO4 sheet oriented in the (0, 0, 1) direction. Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.22 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom.
DOI: 10.17188/1206782
title: Materials Data on BN by Materials Project

description: BN is Boron Nitride-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1206817
title: Materials Data on Li2(LuGe)3 by Materials Project

description: Li2(LuGe)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to four equivalent Lu and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing LiLu4Ge4 tetrahedra. There are a spread of Li–Lu bond distances ranging from 3.16–3.30 Å. There are a spread of Li–Ge bond distances ranging from 2.52–2.68 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.88–3.42 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to four equivalent Li and six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.97–3.09 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and seven Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, five Lu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1206818
title: Materials Data on Y(SiRh)2 by Materials Project

description: YRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All Y–Rh bond lengths are 3.23 Å. All Y–Si bond lengths are 3.13 Å. Rh is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing RhY4Si4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1206820
title: Materials Data on AgPF6 by Materials Project

description: AgPF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.49 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All P–F bond lengths are 1.64 Å. F1- is bonded in a distorted linear geometry to one Ag1+ and one P5+ atom.
DOI: 10.17188/1206821
title: Materials Data on CaTiO3 by Materials Project

description: CaTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1206822
title: Materials Data on CdBi3O7 by Materials Project

description: CdBi3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with three equivalent BiO7 hexagonal pyramids and corners with six equivalent CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.30 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent CdO4 tetrahedra and edges with six equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.29–2.47 Å. In the second Bi4+ site, Bi4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.42 Å. In the third Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four Bi4+ atoms to form OBi4 tetrahedra that share corners with nine OBi4 tetrahedra and edges with six OCdBi3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Cd2+ and one Bi4+ atom to form corner-sharing OCd3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cd2+ and three equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCdBi3 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi4+ atoms to form distorted OBi4 tetrahedra that share corners with nine OCdBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi4+ atoms.
DOI: 10.17188/1206824
title: Materials Data on Cd(GaO2)2 by Materials Project

description: CdGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.17 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.04 Å. O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCdGa3 tetrahedra.
DOI: 10.17188/1206825
title: Materials Data on Mg2TcO4 by Materials Project

description: Mg2TcO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (1.99 Å) and two longer (2.04 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TcO6 octahedra. There are four shorter (2.09 Å) and two longer (2.13 Å) Mg–O bond lengths. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent TcO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.03 Å) and four longer (2.07 Å) Tc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two equivalent Tc4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Tc2 trigonal pyramids. In the second O2- site, O2- is bonded to three Mg2+ and one Tc4+ atom to form a mixture of distorted edge and corner-sharing OMg3Tc trigonal pyramids.
DOI: 10.17188/1206827
title: Materials Data on ErTaO4 by Materials Project

description: ErTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.56 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1206828
title: Materials Data on Ba(NdS2)2 by Materials Project

description: Ba(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.24 Å) Ba–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1206829
title: Materials Data on SrTm2O4 by Materials Project

description: SrTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tm–O bond distances ranging from 2.23–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms.
DOI: 10.17188/1206830
title: Materials Data on Ag3AuS2 by Materials Project

description: Ag3AuS2 is beta Tridymite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two S2- atoms. Both Au–S bond lengths are 2.31 Å. Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Au1+ and three equivalent Ag1+ atoms to form corner-sharing SAg3Au tetrahedra. In the second S2- site, S2- is bonded to one Au1+ and three equivalent Ag1+ atoms to form corner-sharing SAg3Au tetrahedra.
DOI: 10.17188/1206832
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H1+ atom. There are one shorter (2.11 Å) and two longer (2.14 Å) Li–N bond lengths. The Li–H bond length is 1.82 Å. N3- is bonded in a distorted single-bond geometry to six equivalent Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N3- atom.