cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687471
title: Materials Data on Na3Cr2(PO4)3 by Materials Project

description: Na3Cr2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 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 four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Cr3+, and one P5+ atom to form distorted corner-sharing ONa3CrP trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1687472
title: Materials Data on Rb4FeO4 by Materials Project

description: Rb4FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.01 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.73–2.96 Å. In the third Rb site, Rb is bonded to five O atoms to form distorted RbO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–3.10 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent RbO5 square pyramids and an edgeedge with one RbO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.83–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Rb and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the fourth O site, O is bonded to five Rb and one Fe atom to form a mixture of distorted corner and edge-sharing ORb5Fe octahedra. The corner-sharing octahedra tilt angles range from 44–46°.
DOI: 10.17188/1687474
title: Materials Data on PmSm3 by Materials Project

description: Sm3Pm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with four equivalent PmSm12 cuboctahedra, corners with fourteen equivalent SmPm4Sm8 cuboctahedra, edges with six equivalent PmSm12 cuboctahedra, edges with twelve equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with sixteen equivalent SmPm4Sm8 cuboctahedra. There are six shorter (3.65 Å) and two longer (3.67 Å) Sm–Sm bond lengths. All Sm–Pm bond lengths are 3.66 Å. Pm is bonded to twelve equivalent Sm atoms to form PmSm12 cuboctahedra that share corners with six equivalent PmSm12 cuboctahedra, corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eighteen equivalent SmPm4Sm8 cuboctahedra, faces with eight equivalent PmSm12 cuboctahedra, and faces with twelve equivalent SmPm4Sm8 cuboctahedra.
DOI: 10.17188/1687475
title: Materials Data on DyCuGe by Materials Project

description: DyCuGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing DyCu6Ge6 cuboctahedra. There are a spread of Dy–Cu bond distances ranging from 3.02–3.08 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.31 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms. There are two shorter (2.52 Å) and one longer (2.55 Å) Ge–Ge bond lengths.
DOI: 10.17188/1687476
title: Materials Data on Al3Sn by Materials Project

description: Al3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to eight equivalent Al and four equivalent Sn atoms to form distorted AlAl8Sn4 cuboctahedra that share corners with twelve equivalent AlAl8Sn4 cuboctahedra, edges with eight equivalent SnAl12 cuboctahedra, edges with sixteen equivalent AlAl8Sn4 cuboctahedra, faces with four equivalent SnAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Sn4 cuboctahedra. All Al–Al bond lengths are 3.02 Å. All Al–Sn bond lengths are 3.02 Å. Sn is bonded to twelve equivalent Al atoms to form SnAl12 cuboctahedra that share corners with twelve equivalent SnAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Sn4 cuboctahedra, faces with six equivalent SnAl12 cuboctahedra, and faces with twelve equivalent AlAl8Sn4 cuboctahedra.
DOI: 10.17188/1687477
title: Materials Data on Li12Mn3V5(PO4)12 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: 10.17188/1687478
title: Materials Data on KAlCr2O10 by Materials Project

description: KCr2AlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.15 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Cr, and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1687480
title: Materials Data on Pr(MnSn)6 by Materials Project

description: Pr(MnSn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Sn atoms to form distorted edge-sharing PrSn8 hexagonal bipyramids. There are a spread of Pr–Sn bond distances ranging from 3.08–3.23 Å. In the second Pr site, Pr is bonded to eight Sn atoms to form distorted edge-sharing PrSn8 hexagonal bipyramids. There are a spread of Pr–Sn bond distances ranging from 3.07–3.21 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.79 Å) and two longer (2.87 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.77–2.87 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.87 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.77–2.87 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Pr and six Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Pr and six Mn atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Pr and six Mn atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to one Pr and six Mn atoms. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Pr bond length is 3.07 Å. All Sn–Mn bond lengths are 2.87 Å. The Sn–Sn bond length is 3.02 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to one Pr, six Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.
DOI: 10.17188/1687482
title: Materials Data on EuIrO3 by Materials Project

description: EuIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Eu–O bond lengths are 2.84 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1687483
title: Materials Data on LiFeSiO4 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: 10.17188/1687484
title: Materials Data on Cs5CoAgCl8 by Materials Project

description: Cs5CoAgCl8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.70 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–Cl bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.43–3.49 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Cs1+ and one Ag1+ atom. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Ag1+ atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form a mixture of distorted edge and corner-sharing ClCs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the fourth Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with six equivalent ClCs5Ag octahedra, a cornercorner with one ClCs6 pentagonal pyramid, and an edgeedge with one ClCs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 1–42°. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.
DOI: 10.17188/1687485
title: Materials Data on Nd5Pb3 by Materials Project

description: Nd5Pb3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Nd–Pb bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.23–3.75 Å. Pb is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1687486
title: Materials Data on Tm2(Ga3Ru)3 by Materials Project

description: Tm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. All Ru–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1687488
title: Materials Data on LaV2BiO8 by Materials Project

description: LaVO4BiVO4 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.56 Å) La–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one V5+, and one Bi3+ atom.
DOI: 10.17188/1687489
title: Materials Data on Li2V2(SiO3)3 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: 10.17188/1687490
title: Materials Data on CsAuS by Materials Project

description: CsAuS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent S2- atoms. Both Cs–Au bond lengths are 3.65 Å. There are a spread of Cs–S bond distances ranging from 3.59–3.91 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. S2- is bonded to five equivalent Cs1+ and two equivalent Au1+ atoms to form a mixture of distorted corner and edge-sharing SCs5Au2 pentagonal bipyramids.
DOI: 10.17188/1687491
title: Materials Data on MgScB by Materials Project

description: MgScB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent B atoms to form MgB4 tetrahedra that share corners with four equivalent ScB4 tetrahedra, corners with twelve equivalent MgB4 tetrahedra, and edges with six equivalent ScB4 tetrahedra. All Mg–B bond lengths are 2.52 Å. Sc is bonded to four equivalent B atoms to form ScB4 tetrahedra that share corners with four equivalent MgB4 tetrahedra, corners with twelve equivalent ScB4 tetrahedra, and edges with six equivalent MgB4 tetrahedra. All Sc–B bond lengths are 2.52 Å. B is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.
DOI: 10.17188/1687492
title: Materials Data on Na4NiP2O7F2 by Materials Project

description: Na4NiP2O7F2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.48 Å) Na–O bond lengths. Both Na–F bond lengths are 2.67 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are one shorter (2.33 Å) and two longer (2.52 Å) Na–O bond lengths. There are one shorter (2.13 Å) and one longer (2.21 Å) Na–F bond lengths. Ni2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–O bond lengths are 2.09 Å. Both Ni–F bond lengths are 2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ni2+ atoms to form FNa2Ni2 tetrahedra that share corners with two equivalent FNa6 octahedra and corners with two equivalent FNa2Ni2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with four equivalent FNa6 octahedra and corners with two equivalent FNa2Ni2 tetrahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1687493
title: Materials Data on YH6C2SNO9 by Materials Project

description: YC2H2SO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one YC2H2SO9 framework. In the YC2H2SO9 framework, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom.
DOI: 10.17188/1687494
title: Materials Data on Si2Ag2O5 by Materials Project

description: Ag2Si2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.73 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ag1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two equivalent Si4+ atoms.