cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271697
title: Materials Data on Cs2KMnF6 by Materials Project

description: Cs2KMnF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (3.22 Å) and eight longer (3.31 Å) Cs–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.61 Å) and four longer (2.63 Å) K–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.14 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Mn3+ atom.
DOI: 10.17188/1271698
title: Materials Data on ThSe2O7 by Materials Project

description: ThSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se5+ atom.
DOI: 10.17188/1271699
title: Materials Data on ZrCuF6 by Materials Project

description: CuZrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr4+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.73 Å) and two longer (2.01 Å) Zr–F bond length. Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.02 Å) and two longer (2.26 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Cu2+, and three equivalent F1- atoms. There are a spread of F–F bond distances ranging from 2.51–2.91 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five F1- atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Cu2+, and two equivalent F1- atoms.
DOI: 10.17188/1271700
title: Materials Data on LiLa(PO3)4 (SG:15) 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: 10.17188/1271701
title: Materials Data on BaGa2B2O7 by Materials Project

description: BaGa2B2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.77 Å) and two longer (3.20 Å) Ba–O bond lengths. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one B3+ atom.
DOI: 10.17188/1271703
title: Materials Data on Pr3Nb(Cl3O2)2 by Materials Project

description: Pr3NbO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.08 Å. Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There is three shorter (1.92 Å) and two longer (2.00 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1271704
title: Materials Data on BaPb2C2(O3F)2 by Materials Project

description: BaPb2C2(O3F)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BaPb2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.91 Å. All Ba–F bond lengths are 3.08 Å. Pb2+ is bonded in a distorted single-bond geometry to six equivalent O2- and one F1- atom. All Pb–O bond lengths are 2.67 Å. The Pb–F bond length is 2.24 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Pb2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Pb2+ atom.
DOI: 10.17188/1271705
title: Materials Data on K2Ge4O9 by Materials Project

description: K2Ge4O9 crystallizes in the trigonal P-3c1 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 2.78–3.00 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.77 Å) and two longer (1.82 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms.
DOI: 10.17188/1271706
title: Materials Data on CS2(NCl)3 by Materials Project

description: CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.72 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1271707
title: Materials Data on Mo9O26 (SG:13) 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: 10.17188/1271708
title: Materials Data on SeO2 by Materials Project

description: SeO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two SeO2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.84 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1271709
title: Materials Data on TaSCl7O 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: 10.17188/1271710
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.73 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1271711
title: Materials Data on SrSi2O5 by Materials Project

description: SrSi2O5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, edges with three equivalent SiO4 tetrahedra, faces with three equivalent SrO12 cuboctahedra, and faces with four equivalent SiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.03 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent SiO6 octahedra, and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.62 Å) and three longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.72–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Sr2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms.
DOI: 10.17188/1271713
title: Materials Data on Ba6Na2Si4O15 by Materials Project

description: Na2Ba6Si4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Ba2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Si4+ atom.
DOI: 10.17188/1271714
title: Materials Data on Li3ScF6 by Materials Project

description: Li3ScF6 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.53 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent ScF6 octahedra and edges with two equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (1.98 Å) and two longer (2.24 Å) Li–F bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share edges with three equivalent LiF6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sc–F bond lengths are 2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Sc3+ atom to form a mixture of corner and edge-sharing FLi3Sc trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Sc3+ atom.
DOI: 10.17188/1271715
title: Materials Data on SnP2Cl8O3 by Materials Project

description: SnP2O3Cl8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SnP2O3Cl8 cluster. Sn4+ is bonded to three O2- and three Cl1- atoms to form SnCl3O3 octahedra that share corners with three PCl2O2 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.24 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SnCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.98 Å. There are three 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 distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1271716
title: Materials Data on Li4Be3P3ClO12 by Materials Project

description: Li4Be3P3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three equivalent LiClO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent PO4 tetrahedra. All Li–O bond lengths are 2.01 Å. The Li–Cl bond length is 2.46 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent PO4 tetrahedra. All Be–O bond lengths are 1.63 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one P5+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.