cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714177
title: Materials Data on ZrUAl4 by Materials Project

description: UZrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Al atoms. All U–Zr bond lengths are 3.33 Å. All U–Al bond lengths are 3.19 Å. Zr is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All Zr–Al bond lengths are 3.19 Å. Al is bonded to three equivalent U, three equivalent Zr, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlZr3U3Al6 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1714178
title: Materials Data on FeSO4F by Materials Project

description: FeSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.96 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1714179
title: Materials Data on ErTaO3 by Materials Project

description: ErTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Er–O bond lengths are 2.84 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Ta3+ atoms.
DOI: 10.17188/1714180
title: Materials Data on BaMn5O11 by Materials Project

description: BaO(MnO2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two BaO ribbons oriented in the (0, 1, 0) direction and one MnO2 framework. In each BaO ribbon, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.40 Å. O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ atoms. In the MnO2 framework, there are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms.
DOI: 10.17188/1714181
title: Materials Data on Ta2TcRu by Materials Project

description: Ta2TcRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ru atoms. All Ta–Tc bond lengths are 2.76 Å. All Ta–Ru bond lengths are 2.76 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1714182
title: Materials Data on Mn2InN2 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: 10.17188/1714183
title: Materials Data on Fe(PO3)4 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: 10.17188/1714184
title: Materials Data on Rb2Cd3SnAs4 by Materials Project

description: Rb2Cd3SnAs4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six As3- atoms to form distorted RbAs6 octahedra that share corners with five equivalent SnAs4 tetrahedra, corners with seven CdAs4 tetrahedra, edges with six RbAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with five CdAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.46–3.66 Å. In the second Rb1+ site, Rb1+ is bonded to six As3- atoms to form distorted RbAs6 octahedra that share a cornercorner with one SnAs4 tetrahedra, corners with eleven CdAs4 tetrahedra, edges with six RbAs6 octahedra, edges with two equivalent SnAs4 tetrahedra, and edges with four CdAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.51–3.70 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with two equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, edges with three RbAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Cd–As bond distances ranging from 2.77–2.89 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three RbAs6 octahedra, an edgeedge with one CdAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Cd–As bond distances ranging from 2.64–3.09 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three RbAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Cd–As bond distances ranging from 2.68–3.08 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with two equivalent SnAs4 tetrahedra, corners with four equivalent CdAs4 tetrahedra, edges with three RbAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are two shorter (2.69 Å) and two longer (2.79 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, three Cd2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, three Cd2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, two Cd2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1714185
title: Materials Data on Mg6ZnB by Materials Project

description: Mg6ZnB crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6ZnB sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.64 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.44 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Zn and one B atom. Both Mg–Zn bond lengths are 2.73 Å. The Mg–B bond length is 2.56 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.83 Å. Zn is bonded in a 10-coordinate geometry to six Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1714186
title: Materials Data on GaFe2Co4Si by Materials Project

description: Fe2Co4GaSi is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.41–2.51 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. There are one shorter (2.41 Å) and three longer (2.49 Å) Co–Fe bond lengths. The Co–Ga bond length is 2.53 Å. All Co–Si bond lengths are 2.44 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.48 Å. The Co–Si bond length is 2.38 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.53 Å. All Co–Si bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.53 Å. All Co–Si bond lengths are 2.44 Å. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.
DOI: 10.17188/1714187
title: Materials Data on U2Si5Ru2Rh by Materials Project

description: U2Ru2RhSi5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.99–3.28 Å. Ru+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.36–2.48 Å. Rh3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.62 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, one Ru+2.50+, two equivalent Rh3+, and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent U6+ and four equivalent Ru+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U6+, two equivalent Ru+2.50+, one Rh3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U6+, two equivalent Ru+2.50+, one Rh3+, and two equivalent Si4- atoms.
DOI: 10.17188/1714188
title: Materials Data on P2WO8 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: 10.17188/1714189
title: Materials Data on LaMgS3 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: 10.17188/1714191
title: Materials Data on Li6Ni11(OF12)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
DOI: 10.17188/1714192
title: Materials Data on LiCoF4 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: 10.17188/1714193
title: Materials Data on SmPO4 by Materials Project

description: SmPO4 is Zircon-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four SmO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.39–2.55 Å. In the second Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent SmO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.39–2.56 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 corners with four SmO8 hexagonal bipyramids and edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SmO8 hexagonal bipyramids and edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one P5+ atom.
DOI: 10.17188/1714194
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr2Mg1 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. There are one shorter (3.58 Å) and two longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.70 Å) and two longer (3.81 Å) Sr–Mg bond lengths. Mg is bonded in a distorted q6 geometry to seven Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.27 Å.
DOI: 10.17188/1714195
title: Materials Data on K3Fe(CN)6 by Materials Project

description: K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.39 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.
DOI: 10.17188/1714196
title: Materials Data on Na3ZrNi(PO4)3 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: 10.17188/1714197
title: Materials Data on Li16Mn15Fe(PO4)16 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: 10.17188/1714198
title: Materials Data on Os(OF)2 by Materials Project

description: Os(OF)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Os(OF)2 cluster. Os6+ is bonded in a T-shaped geometry to one O2- and two F1- atoms. The Os–O bond length is 1.85 Å. There is one shorter (1.87 Å) and one longer (1.88 Å) Os–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Os6+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The O–F bond length is 2.72 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Os6+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.
DOI: 10.17188/1714199
title: Materials Data on LiAl(Si2O5)2 by Materials Project

description: LiAl(Si2O5)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four 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 AlO4 tetrahedra and corners with three 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 SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear 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 Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.