cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291576
title: Materials Data on Bi2(SO4)3 by Materials Project

description: Bi2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.39 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1291577
title: Materials Data on Cu3(OF)2 by Materials Project

description: Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–F bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.
DOI: 10.17188/1291579
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent CuF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to four F1- atoms to form CuF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.92–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom.
DOI: 10.17188/1291585
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. There are one shorter (2.28 Å) and one longer (2.44 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F4 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1291587
title: Materials Data on Sn13(O5F3)2 by Materials Project

description: Sn13(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There are one shorter (2.14 Å) and one longer (2.16 Å) Sn–O bond lengths. The Sn–F bond length is 2.09 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.37 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.21–2.43 Å. The Sn–F bond length is 2.40 Å. In the fourth 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 2.18–2.29 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.50 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.14 Å) and one longer (2.22 Å) Sn–O bond lengths. There are one shorter (2.26 Å) and one longer (2.53 Å) Sn–F bond lengths. In the seventh Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–F bond lengths are 2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of corner and edge-sharing OSn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms.
DOI: 10.17188/1291588
title: Materials Data on Cu3(OF)2 by Materials Project

description: Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1291589
title: Materials Data on Na4Ti5O12 by Materials Project

description: Na4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Na–O bond distances ranging from 2.21–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. All Na–O bond lengths are 2.19 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra.
DOI: 10.17188/1291590
title: Materials Data on Nb3O7F by Materials Project

description: Nb3O7F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form distorted NbO5F octahedra that share corners with five NbO6 octahedra and edges with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. The Nb–F bond length is 2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1291592
title: Materials Data on H9PbC3I by Materials Project

description: PbC3H9I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two PbC3H9I ribbons oriented in the (0, 1, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to three C+3.33- and two equivalent I1- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Pb–C bond lengths. There are one shorter (3.10 Å) and one longer (3.44 Å) Pb–I bond lengths. 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 one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+3.33- site, C+3.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. I1- is bonded in a water-like geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1291595
title: Materials Data on Nb3O2F5 by Materials Project

description: Nb3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing NbO2F4 octahedra. Both Nb–O bond lengths are 2.03 Å. There are a spread of Nb–F bond distances ranging from 2.14–2.29 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.04 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–F bond distances ranging from 2.09–2.27 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1291596
title: Materials Data on Bi5O4F7 by Materials Project

description: Bi5O4F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.36 Å) and one longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.33–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are a spread of Bi–F bond distances ranging from 2.31–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one FBi4 tetrahedra, and edges with three OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and edges with three equivalent FBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra.
DOI: 10.17188/1291597
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.