cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208035
title: Materials Data on Er2Si3Rh by Materials Project

description: Er2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Si atoms to form ErSi12 cuboctahedra that share edges with twelve equivalent ErSi8Rh4 cuboctahedra and faces with eight ErSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Er–Si bond lengths. In the second Er site, Er is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing ErSi8Rh4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.14 Å) Er–Rh bond lengths. There are a spread of Er–Si bond distances ranging from 3.01–3.11 Å. Rh is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Rh–Si bond lengths are 2.36 Å. Si is bonded in a 1-coordinate geometry to six Er, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1208036
title: Materials Data on NaPrTiNbO6F by Materials Project

description: NaPrTiNbO6F crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent PrO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.55–2.82 Å. Both Na–F bond lengths are 2.20 Å. Pr3+ is bonded to six O2- and two equivalent F1- atoms to form distorted PrO6F2 hexagonal bipyramids that share edges with two equivalent PrO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.47–2.70 Å. Both Pr–F bond lengths are 2.34 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent PrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent PrO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Pr3+ atoms to form corner-sharing FNa2Pr2 tetrahedra.
DOI: 10.17188/1208037
title: Materials Data on ZnNi by Materials Project

description: NiZn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.51 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1208038
title: Materials Data on Ho(NiGe)2 by Materials Project

description: HoNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Ho–Ni bond lengths are 3.18 Å. All Ho–Ge bond lengths are 3.13 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1208039
title: Materials Data on U(GePd)2 by Materials Project

description: UPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All U–Pd bond lengths are 3.37 Å. All U–Ge bond lengths are 3.19 Å. Pd is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing PdU4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å.
DOI: 10.17188/1208040
title: Materials Data on Tm(MnSn)6 by Materials Project

description: TmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to eight Sn atoms to form distorted edge-sharing TmSn8 hexagonal bipyramids. There are two shorter (2.99 Å) and six longer (3.14 Å) Tm–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Mn atoms.
DOI: 10.17188/1208041
title: Materials Data on NaGdTiNbO6F by Materials Project

description: NaGdTiNbO6F crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.57 Å) and four longer (2.74 Å) Na–O bond lengths. Both Na–F bond lengths are 2.24 Å. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.77 Å. Both Gd–F bond lengths are 2.28 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form corner-sharing FNa2Gd2 tetrahedra.
DOI: 10.17188/1208042
title: Materials Data on HoInPd by Materials Project

description: HoPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.14 Å) Ho–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Ho–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Pd–In bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Pd–In bond lengths are 2.78 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Pd atoms.
DOI: 10.17188/1208043
title: Materials Data on U by Materials Project

description: U is beta Uranium structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are eight inequivalent U sites. In the first U site, U is bonded to twelve U atoms to form distorted edge-sharing UU12 cuboctahedra. There are a spread of U–U bond distances ranging from 2.89–3.46 Å. In the second U site, U is bonded in a 2-coordinate geometry to eleven U atoms. There are a spread of U–U bond distances ranging from 2.70–3.45 Å. In the third U site, U is bonded in a 1-coordinate geometry to eleven U atoms. There are a spread of U–U bond distances ranging from 2.56–3.36 Å. In the fourth U site, U is bonded in a 1-coordinate geometry to fourteen U atoms. There are a spread of U–U bond distances ranging from 2.98–3.37 Å. In the fifth U site, U is bonded in a 12-coordinate geometry to twelve U atoms. There are a spread of U–U bond distances ranging from 2.68–3.32 Å. In the sixth U site, U is bonded in a 3-coordinate geometry to fourteen U atoms. There are one shorter (3.12 Å) and four longer (3.61 Å) U–U bond lengths. In the seventh U site, U is bonded in a 3-coordinate geometry to fourteen U atoms. There are a spread of U–U bond distances ranging from 2.68–3.32 Å. In the eighth U site, U is bonded in a 3-coordinate geometry to fourteen U atoms. There are a spread of U–U bond distances ranging from 2.68–3.61 Å.
DOI: 10.17188/1208044
title: Materials Data on TiO2 by Materials Project

description: TiO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra.
DOI: 10.17188/1208045
title: Materials Data on Yb2Si2O7 by Materials Project

description: Yb2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YbO6 octahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Yb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom.
DOI: 10.17188/1208046
title: Materials Data on Nd(NiGe)2 by Materials Project

description: NdNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Nd–Ni bond lengths are 3.22 Å. All Nd–Ge bond lengths are 3.21 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1208048
title: Materials Data on SmSnAu by Materials Project

description: SmAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.06 Å) and three longer (3.68 Å) Sm–Au bond lengths. There are three shorter (3.24 Å) and three longer (3.45 Å) Sm–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Sn atoms. There are three shorter (2.84 Å) and one longer (3.06 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Au atoms.
DOI: 10.17188/1208049
title: Materials Data on NaEuTiNbO6F by Materials Project

description: NaEuTiNbO6F crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent EuO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.75 Å. Both Na–F bond lengths are 2.21 Å. Eu3+ is bonded to six O2- and two equivalent F1- atoms to form distorted EuO6F2 hexagonal bipyramids that share edges with two equivalent EuO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.52–2.61 Å. Both Eu–F bond lengths are 2.31 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent EuO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent EuO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Eu3+ atoms to form corner-sharing FNa2Eu2 tetrahedra.
DOI: 10.17188/1208050
title: Materials Data on Er(CuSi)2 by Materials Project

description: ErCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.02 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1208051
title: Materials Data on NaCeTiNbO6F by Materials Project

description: NaCeTiNbO6F crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent CeO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.79 Å. Both Na–F bond lengths are 2.19 Å. Ce3+ is bonded to six O2- and two equivalent F1- atoms to form distorted CeO6F2 hexagonal bipyramids that share edges with two equivalent CeO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.46–2.67 Å. Both Ce–F bond lengths are 2.34 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent CeO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent CeO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Ce3+ atoms to form corner-sharing FNa2Ce2 tetrahedra.
DOI: 10.17188/1208059
title: Materials Data on BaIrO3 by Materials Project

description: BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms.
DOI: 10.17188/1208060
title: Materials Data on PrAgAs2 by Materials Project

description: PrAgAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Pr–As bond distances ranging from 3.06–3.27 Å. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.90 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ag1+ atoms. In the second As2- site, As2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent As2- atoms. Both As–As bond lengths are 2.62 Å.
DOI: 10.17188/1208061
title: Materials Data on BaGa4S7 by Materials Project

description: BaGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1208063
title: Materials Data on HoAgSn by Materials Project

description: HoAgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.06 Å) and three longer (3.59 Å) Ho–Ag bond lengths. There are three shorter (3.18 Å) and three longer (3.43 Å) Ho–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (3.00 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ag atoms.