cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269560
title: Materials Data on Ca(BO2)2 by Materials Project

description: CaB2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are six 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 1.45–1.57 Å. In the second 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 1.46–1.52 Å. In the third 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 fourth 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 1.35–1.45 Å. In the fifth 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 1.36–1.39 Å. In the sixth 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 1.45–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms.
DOI: 10.17188/1269561
title: Materials Data on AlSeS2N2Cl5 by Materials Project

description: AlCl4N2SeS2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four N2SeS2Cl clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each N2SeS2Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1269562
title: Materials Data on RuCl(OF3)2 by Materials Project

description: RuF6ClO2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two 13693-08-8 molecules and two hypochlorous acid;hydrate molecules.
DOI: 10.17188/1269563
title: Materials Data on Na2EuC(OF)3 by Materials Project

description: Na2Eu(CO3)F3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.23–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. There are one shorter (2.32 Å) and one longer (2.39 Å) Na–F bond lengths. Eu3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.66 Å. There are a spread of Eu–F bond distances ranging from 2.39–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Eu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Eu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Eu2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Eu2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Eu3+ atoms.
DOI: 10.17188/1269564
title: Materials Data on AgAs(S8F3)2 by Materials Project

description: AgS16AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgS16 clusters and four AsF6 clusters. In each AgS16 cluster, Ag1+ is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.72 Å) and two longer (2.81 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1269565
title: Materials Data on CaBiCO4F by Materials Project

description: CaCBiO4F crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Ca–O bond lengths are 2.47 Å. There are two shorter (2.31 Å) and two longer (2.50 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1269567
title: Materials Data on CuH12(N5O4)2 by Materials Project

description: CuO4N2N2(NH3)4(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; four ammonia molecules; two hydroxylamine, n-hydroxy- molecules; and one CuO4N2 cluster. In the CuO4N2 cluster, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 2.65 Å. N+0.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.
DOI: 10.17188/1269568
title: Materials Data on NdAsO4 by Materials Project

description: NdAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.63 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one As5+ atom.
DOI: 10.17188/1269569
title: Materials Data on CIClF4 by Materials Project

description: CIClF4 is Ammonia-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight CIClF4 clusters. C is bonded in a trigonal non-coplanar geometry to one I and three F atoms. The C–I bond length is 2.25 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. I is bonded in a distorted T-shaped geometry to one C, one Cl, and one F atom. The I–Cl bond length is 2.45 Å. The I–F bond length is 2.06 Å. Cl is bonded in a single-bond geometry to one I atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1269570
title: Materials Data on CIF3 by Materials Project

description: CF3I crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight CF3I ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.17 Å. All C–F bond lengths are 1.35 Å. I1- is bonded in a 2-coordinate geometry to one C4+ and one F1- atom. The I–F bond length is 3.73 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1269571
title: Materials Data on CaTa2Bi2O9 by Materials Project

description: CaBi2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaTa2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the CaTa2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TaO5 square pyramids. There are eight shorter (2.56 Å) and four longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to five O2- atoms to form distorted TaO5 square pyramids that share corners with five equivalent TaO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are four shorter (1.93 Å) and one longer (2.10 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1269572
title: Materials Data on BaMnF4 by Materials Project

description: BaMnF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.08 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mn2+ atom.
DOI: 10.17188/1269573
title: Materials Data on MnS by Materials Project

description: MnS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Mn–S bond lengths are 2.68 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Mn2+ atoms.
DOI: 10.17188/1269574
title: Materials Data on Te6Mo(OF5)6 (SG: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: 10.17188/1269575
title: Materials Data on Ba3Bi(ClO)3 by Materials Project

description: Ba3Bi(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.62 Å) and two longer (2.69 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.14–3.40 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1269576
title: Materials Data on BaCSNCl by Materials Project

description: BaCNSCl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, three equivalent S2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.90 Å. There are two shorter (3.43 Å) and one longer (3.57 Å) Ba–S bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.20–3.26 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.
DOI: 10.17188/1269577
title: Materials Data on Al2P3H9(CO3)3 by Materials Project

description: Al2(CH3PO3)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PCO3 tetrahedra. There is three shorter (1.89 Å) and three longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PCO3 tetrahedra. All Al–O bond lengths are 1.75 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.51 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.50 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1269578
title: Materials Data on HgO by Materials Project

description: HgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms.
DOI: 10.17188/1269580
title: Materials Data on LiY(PO3)4 by Materials Project

description: LiYP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.