cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745129
title: Materials Data on TlAsO6 by Materials Project

description: TlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom.
DOI: 10.17188/1745130
title: Materials Data on Cr2Se3 by Materials Project

description: Cr2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–Se bond lengths are 2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Cr–Se bond lengths are 2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.52 Å) and three longer (2.58 Å) Cr–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
DOI: 10.17188/1745131
title: Materials Data on NaLi5Mn2P2(CO7)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: 10.17188/1745132
title: Materials Data on ScBr3O7 by Materials Project

description: ScO5Br3O2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ScO5Br3 sheet oriented in the (0, 1, 0) direction. In the ScO5Br3 sheet, Sc is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.94 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Sc and two equivalent Br atoms. Both O–Br bond lengths are 2.06 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.78 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1745133
title: Materials Data on Th3Pb by Materials Project

description: Th3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Th–Pb bond lengths are 3.53 Å. Pb is bonded to twelve equivalent Th atoms to form a mixture of face and corner-sharing PbTh12 cuboctahedra.
DOI: 10.17188/1745134
title: Materials Data on Na5Ni2P2(CO7)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: 10.17188/1745135
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1745136
title: Materials Data on Fe3W10C3 by Materials Project

description: W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.
DOI: 10.17188/1745137
title: Materials Data on C3S2(OF2)2 by Materials Project

description: C3S2(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two C3S2(OF2)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.38 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.79 Å. The C–O bond length is 1.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one F1- atom. The S–S bond length is 2.05 Å. The S–F bond length is 3.29 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and two F1- atoms. There are one shorter (2.88 Å) and one longer (3.21 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one S2- atom.
DOI: 10.17188/1745140
title: Materials Data on SmAlPd by Materials Project

description: SmPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.20 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.36 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Sm and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. Al is bonded in a 4-coordinate geometry to six equivalent Sm and four equivalent Pd atoms.
DOI: 10.17188/1745141
title: Materials Data on LaMg2 by Materials Project

description: Mg2La crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent La atoms to form distorted MgLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa5Mg7 cuboctahedra, corners with nine equivalent LaLa2Mg10 cuboctahedra, edges with four equivalent LaLa2Mg10 cuboctahedra, edges with fourteen equivalent MgLa5Mg7 cuboctahedra, faces with seven equivalent LaLa2Mg10 cuboctahedra, and faces with thirteen equivalent MgLa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.46 Å. There are a spread of Mg–La bond distances ranging from 3.36–3.60 Å. La is bonded to ten equivalent Mg and two equivalent La atoms to form distorted LaLa2Mg10 cuboctahedra that share corners with eighteen equivalent MgLa5Mg7 cuboctahedra, edges with eight equivalent MgLa5Mg7 cuboctahedra, edges with ten equivalent LaLa2Mg10 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen equivalent MgLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.53 Å.
DOI: 10.17188/1745142
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded to seven Se2- atoms to form a mixture of distorted corner and edge-sharing CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.83–3.03 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe4 trigonal pyramids.
DOI: 10.17188/1745143
title: Materials Data on Ti2RuRh by Materials Project

description: Ti2RuRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RuRh ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ru and one Rh atom. The Ti–Ru bond length is 2.11 Å. The Ti–Rh bond length is 2.20 Å. Ru is bonded in a linear geometry to two equivalent Ti atoms. Rh is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1745144
title: Materials Data on Ba2H2Pd(S5O17)2 by Materials Project

description: Ba2PdH2(S5O17)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba2PdH2(S5O17)2 sheet oriented in the (1, 1, 0) direction. Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.10–2.55 Å. Pd2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.83 Å) Pd–O bond lengths. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (0.92 Å) and one longer (1.45 Å) H–O bond length. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.36–2.11 Å. In the second S6+ site, S6+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of S–O bond distances ranging from 1.30–2.33 Å. In the third S6+ site, S6+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of S–O bond distances ranging from 1.24–2.29 Å. In the fourth S6+ site, S6+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of S–O bond distances ranging from 1.21–2.30 Å. In the fifth S6+ site, S6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.39–1.67 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+, one S6+, and one O2- atom. The O–O bond length is 1.81 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two S6+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two S6+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and two S6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two S6+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1745145
title: Materials Data on LiVO2 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: 10.17188/1745146
title: Materials Data on Ca2MoN3 by Materials Project

description: Ca2MoN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.65 Å. Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.85–2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form distorted edge-sharing NCa4Mo2 octahedra. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mo5+ atoms to form edge-sharing NCa4Mo2 octahedra. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Mo5+ atom.
DOI: 10.17188/1745147
title: Materials Data on Ta2Co4O9 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: 10.17188/1745148
title: Materials Data on WO2F 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: 10.17188/1745149
title: Materials Data on Sr2Mn3(BiO)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: 10.17188/1745150
title: Materials Data on AlPS4 by Materials Project

description: AlPS4 is Silicon Disuphide-derived structured and crystallizes in the orthorhombic I222 space group. The structure is one-dimensional and consists of two AlPS4 ribbons oriented in the (1, 0, 0) direction. Al3+ is bonded to four equivalent S2- atoms to form distorted AlS4 tetrahedra that share edges with two equivalent PS4 tetrahedra. All Al–S bond lengths are 2.27 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share edges with two equivalent AlS4 tetrahedra. All P–S bond lengths are 2.07 Å. S2- is bonded in an L-shaped geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1745151
title: Materials Data on TlB3O5 by Materials Project

description: TlB3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–2.95 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms.
DOI: 10.17188/1745152
title: Materials Data on Ca3Ga3(SnO6)2 by Materials Project

description: Ca3Ga3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.43 Å) and four longer (2.58 Å) Ca–O bond lengths. Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.87 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. O is bonded to two equivalent Ca, one Ga, and one Sn atom to form a mixture of distorted corner and edge-sharing OCa2GaSn trigonal pyramids.
DOI: 10.17188/1745153
title: Materials Data on Rb4C2O9 by Materials Project

description: Rb4C2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.13 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.00 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.45 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Rb and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded to five Rb and two equivalent O atoms to form distorted edge-sharing ORb5O2 pentagonal bipyramids. Both O–O bond lengths are 1.90 Å. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Rb, one C, and one O atom.
DOI: 10.17188/1745154
title: Materials Data on TmMn2SiC by Materials Project

description: TmMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Tm–Si bond lengths. All Tm–C bond lengths are 2.57 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.37 Å) and one longer (2.39 Å) Mn–Si bond lengths. The Mn–C bond length is 1.82 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Tm3+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CTm4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1745155
title: Materials Data on K2LiP3O10 by Materials Project

description: K2LiP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Li atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.