cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268858
title: Materials Data on RbAg(NO3)2 by Materials Project

description: RbAg(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.29 Å. Ag1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.13 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Ag1+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ag1+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ag1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ag1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Ag1+, and one N5+ atom.
DOI: 10.17188/1268859
title: Materials Data on Sm3Si2S8Br by Materials Project

description: Sm3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Sm–S bond distances ranging from 2.89–3.04 Å. The Sm–Br bond length is 3.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Sm–S bond distances ranging from 2.87–3.39 Å. The Sm–Br bond length is 2.97 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Sm3+ atoms.
DOI: 10.17188/1268860
title: Materials Data on Ca2Th(Si2O5)4 by Materials Project

description: Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.73 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 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 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, 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 distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1268861
title: Materials Data on LiCaCoF6 (SG:163) 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: 10.17188/1268862
title: Materials Data on K5Tl3O by Materials Project

description: K5Tl3O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the second K site, K is bonded in a single-bond geometry to two Tl and one O atom. Both K–Tl bond lengths are 3.62 Å. The K–O bond length is 2.54 Å. In the third K site, K is bonded in a water-like geometry to two Tl and two equivalent O atoms. Both K–Tl bond lengths are 4.03 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the fifth K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the sixth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.87 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. In the seventh K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the eighth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.88 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.19 Å. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.11 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. In the fourth Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form edge-sharing OK6 octahedra. In the second O site, O is bonded in an octahedral geometry to six K atoms.
DOI: 10.17188/1268863
title: Materials Data on CsBC3NOF9 by Materials Project

description: CsBC3NOF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.17 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.66 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. N3- is bonded in a 3-coordinate geometry to one B3+, one N3-, and one O2- atom. The N–N bond length is 1.31 Å. The N–O bond length is 1.29 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom.
DOI: 10.17188/1268864
title: Materials Data on AlPS4 by Materials Project

description: AlPS4 crystallizes in the tetragonal P4_2/mmc space group. The structure is one-dimensional and consists of two AlPS4 ribbons oriented in the (1, 0, 0) direction. Al3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Al–S bond lengths are 2.31 Å. P5+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All P–S bond lengths are 2.14 Å. S2- is bonded in an L-shaped geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1268865
title: Materials Data on KC(NO2)2 by Materials Project

description: K(NO2)2C crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)2 framework. In the K(NO2)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N+1.50+ site, N+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–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 equivalent K1+ and one N+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+1.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N+1.50+ atom.
DOI: 10.17188/1268866
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.
DOI: 10.17188/1268867
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are four 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268869
title: Materials Data on MgAlPO5 by Materials Project

description: MgAl(PO4)O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one P5+ atom.
DOI: 10.17188/1268870
title: Materials Data on KNaSO4 by Materials Project

description: KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1268871
title: Materials Data on KGa(PO3)4 by Materials Project

description: KGa(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.43 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.01 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 a cornercorner with one GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1268872
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are five 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 bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1268874
title: Materials Data on Sm3NbSe3O4 by Materials Project

description: Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to four Sm3+, two equivalent Nb5+, and six O2- atoms. There are a spread of Se–O bond distances ranging from 3.19–3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+, one Nb5+, and two equivalent Se2- atoms to form corner-sharing OSm3NbSe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Nb5+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+, one Nb5+, and one Se2- atom.
DOI: 10.17188/1268875
title: Materials Data on BaU(SiO4)2 by Materials Project

description: BaU(SiO4)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.24 Å. U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268876
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1268877
title: Materials Data on PH6C2S2N(ClO2)2 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