cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267689
title: Materials Data on SrCaSiO4 by Materials Project

description: CaSrSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two Ca2+, and one Si4+ atom.
DOI: 10.17188/1267691
title: Materials Data on SClO2F by Materials Project

description: SO2ClF crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight sulfuryl chloride fluoride molecules. S6+ is bonded in a distorted tetrahedral geometry to two O2-, one Cl1-, and one F1- atom. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–Cl bond length is 2.00 Å. The S–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1267692
title: Materials Data on Li2Si4Cu5O14 by Materials Project

description: Li2Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form OLi2CuSi trigonal pyramids that share a cornercorner with one OLiCu2Si tetrahedra, a cornercorner with one OLiCu2Si trigonal pyramid, an edgeedge with one OLiCu2Si tetrahedra, and edges with two OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu2+, and one Si4+ atom to form a mixture of corner and edge-sharing OLiCu2Si tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Si4+ atom to form distorted OLiCu2Si trigonal pyramids that share corners with two equivalent OLiCu2Si tetrahedra, corners with two OLi2CuSi trigonal pyramids, and an edgeedge with one OLi2CuSi trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom.
DOI: 10.17188/1267693
title: Materials Data on CsK(ClO4)2 by Materials Project

description: CsK(O4Cl)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to fourteen O atoms. There are twelve shorter (3.42 Å) and two longer (3.71 Å) Cs–O bond lengths. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one K, and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cs and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1267696
title: Materials Data on Sn2P2O7 by Materials Project

description: Sn2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.28 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.18 Å) and one longer (2.26 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.20 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.18 Å) Sn–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1267697
title: Materials Data on Be2BO3F by Materials Project

description: Be2BO3F crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Be2+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing BeO3F tetrahedra. All Be–O bond lengths are 1.63 Å. The Be–F bond length is 1.59 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a linear geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1267698
title: Materials Data on SNF by Materials Project

description: NSF crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six NSF clusters. N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one F1- atom. The S–F bond length is 1.67 Å. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1267699
title: Materials Data on Y7C3I6O by Materials Project

description: Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.01 Å) and two longer (3.35 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.66 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.
DOI: 10.17188/1267700
title: Materials Data on NaMg4V3O12 (SG:122) 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: 10.17188/1267701
title: Materials Data on Ti3O by Materials Project

description: Ti3O crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one Ti3O ribbon oriented in the (0, 0, 1) direction. Ti is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to six equivalent Ti atoms to form face-sharing OTi6 octahedra.
DOI: 10.17188/1267703
title: Materials Data on KLa2NbO6 by Materials Project

description: KLa2NbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.64 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent LaO7 hexagonal pyramids and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight equivalent OLa3Nb tetrahedra and edges with four OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one Nb5+ atom.
DOI: 10.17188/1267704
title: Materials Data on KU2H5C4O15 by Materials Project

description: KU2C4H5O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. There are three 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom.
DOI: 10.17188/1267705
title: Materials Data on CaTa2O6 by Materials Project

description: CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1267706
title: Materials Data on CuSeO4 by Materials Project

description: CuSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.36 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Se–O bond distances ranging from 1.66–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.
DOI: 10.17188/1267707
title: Materials Data on Na2Al2B2O7 by Materials Project

description: Na2Al2B2O7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Na–O bond lengths are 2.45 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1267708
title: Materials Data on NaAg(NO2)2 by Materials Project

description: NaAg(NO2)2 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.76 Å) Na–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (3.06 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent N3+ and four equivalent O2- atoms. Both Ag–N bond lengths are 2.17 Å. All Ag–O bond lengths are 2.99 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ag1+, and one N3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ag1+, and one N3+ atom.
DOI: 10.17188/1267709
title: Materials Data on Mn(AgO2)2 (SG:62) 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