cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317063
title: Materials Data on NdSi by Materials Project

description: NdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Nd–Si bond distances ranging from 3.07–3.25 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Nd and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.
DOI: 10.17188/1317064
title: Materials Data on PrSi by Materials Project

description: PrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.10–3.27 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Pr4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å.
DOI: 10.17188/1317065
title: Materials Data on ScSi by Materials Project

description: ScSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are five shorter (2.77 Å) and two longer (2.96 Å) Sc–Si bond lengths. Si is bonded in a 9-coordinate geometry to seven equivalent Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1317066
title: Materials Data on TiReN3 by Materials Project

description: TiReN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with three equivalent ReN6 octahedra, corners with six equivalent TiN6 octahedra, edges with three equivalent ReN6 octahedra, and a faceface with one ReN6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.05 Å) and three longer (2.13 Å) Ti–N bond lengths. Re5+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with three equivalent TiN6 octahedra, corners with six equivalent ReN6 octahedra, edges with three equivalent TiN6 octahedra, and a faceface with one TiN6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are three shorter (1.95 Å) and three longer (2.14 Å) Re–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent Re5+ atoms.
DOI: 10.17188/1317067
title: Materials Data on Cs2RbInBr6 by Materials Project

description: Cs2RbInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one In3+ atom.
DOI: 10.17188/1317068
title: Materials Data on Ba6In2NF by Materials Project

description: Ba6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ba–In bond lengths are 3.99 Å. The Ba–N bond length is 2.72 Å. The Ba–F bond length is 2.91 Å. In is bonded to twelve equivalent Ba atoms to form InBa12 cuboctahedra that share corners with twelve equivalent InBa12 cuboctahedra, faces with six equivalent InBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent FBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ba atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317069
title: Materials Data on Cs2NaInBr6 by Materials Project

description: Cs2NaInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.02 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.
DOI: 10.17188/1317070
title: Materials Data on Cs2TlInBr6 by Materials Project

description: Cs2TlInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.18 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.18 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1317071
title: Materials Data on Cs2TlInH6 by Materials Project

description: Cs2InH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2InH6 framework. In the Cs2InH6 framework, Cs1+ is bonded to twelve equivalent H+0.67- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent InH6 octahedra. All Cs–H bond lengths are 3.26 Å. In1+ is bonded to six equivalent H+0.67- atoms to form InH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All In–H bond lengths are 1.98 Å. H+0.67- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In1+ atom.
DOI: 10.17188/1317072
title: Materials Data on CaCr2O4 by Materials Project

description: CaCr2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CrO5 square pyramids, corners with five CrO4 tetrahedra, and an edgeedge with one CrO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.68 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, a cornercorner with one CrO5 square pyramid, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three CrO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.33 Å. In the fourth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent CrO5 square pyramids, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Cr3+ atoms.
DOI: 10.17188/1317073
title: Materials Data on LaAuO2 by Materials Project

description: LaAuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All La–O bond lengths are 2.45 Å. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. O2- is bonded to three equivalent La3+ and one Au1+ atom to form a mixture of corner and edge-sharing OLa3Au tetrahedra.
DOI: 10.17188/1317074
title: Materials Data on CuHO2 by Materials Project

description: CuHO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CuHO2 sheets oriented in the (1, 0, 0) direction. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.86 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one H1+ atom.
DOI: 10.17188/1317075
title: Materials Data on CuPtO2 by Materials Project

description: PtCuO2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.06 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Pt2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu2Pt2 tetrahedra.
DOI: 10.17188/1317076
title: Materials Data on HAuO2 by Materials Project

description: AuOOH crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AuOOH sheets oriented in the (1, 0, 0) direction. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Au3+ and one H1+ atom.
DOI: 10.17188/1317077
title: Materials Data on CuHO2 by Materials Project

description: CuHO2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CuHO2 sheets oriented in the (0, 0, 1) direction. Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one H1+ atom.
DOI: 10.17188/1317078
title: Materials Data on Mg(CrSe2)2 by Materials Project

description: Mg(CrSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–Se bond lengths are 2.58 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.56 Å. Se2- is bonded to one Mg2+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SeMgCr3 trigonal pyramids.
DOI: 10.17188/1317079
title: Materials Data on AgHO2 by Materials Project

description: AgHO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.50 Å. In the second Ag3+ site, Ag3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.50 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ag3+ and one O2- atom. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ag3+ and one O2- atom.
DOI: 10.17188/1317080
title: Materials Data on LiAuO2 by Materials Project

description: LiAuO2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Li1+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Au2 tetrahedra.
DOI: 10.17188/1317081
title: Materials Data on AgNO2 by Materials Project

description: AgNO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to one N3+ and five O2- atoms. The Ag–N bond length is 2.18 Å. There are a spread of Ag–O bond distances ranging from 2.23–3.03 Å. N3+ is bonded in a trigonal planar geometry to one Ag1+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one N3+ atom.
DOI: 10.17188/1317082
title: Materials Data on LiAuO2 by Materials Project

description: LiAuO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Au3+ atoms.
DOI: 10.17188/1317083
title: Materials Data on LiAgO2 by Materials Project

description: LiAgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Li1+ and two equivalent Ag3+ atoms to form a mixture of edge and corner-sharing OLi2Ag2 tetrahedra.
DOI: 10.17188/1317084
title: Materials Data on CdAgO2 by Materials Project

description: AgCdO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.10–2.82 Å. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.16–2.70 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight AgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Cd–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag2+ and four equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ag2+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1317085
title: Materials Data on CdAgO2 by Materials Project

description: AgCdO2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.14–2.80 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Cd–O bond distances ranging from 2.32–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ag2+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ag2+ and four equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1317086
title: Materials Data on AgBiO2 by Materials Project

description: AgBiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. Bi3+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.41 Å. O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OAgBi3 tetrahedra.
DOI: 10.17188/1317087
title: Materials Data on KAgO2 by Materials Project

description: KAgO2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.89 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1317088
title: Materials Data on TlCuO2 by Materials Project

description: CuTlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Cu1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl3Cu tetrahedra.
DOI: 10.17188/1317089
title: Materials Data on AgBiO2 by Materials Project

description: AgBiO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgBiO2 sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.12 Å) Ag–O bond lengths. Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.
DOI: 10.17188/1317090
title: Materials Data on AgBiO2 by Materials Project

description: AgBiO2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Ag–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.