cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285789
title: Materials Data on Li2Mn3ZnO8 by Materials Project

description: Li2Mn3ZnO8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn4+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Zn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent OMn3Zn tetrahedra and corners with six equivalent OLiMn2Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Zn2+ atom to form distorted OLiMn2Zn trigonal pyramids that share a cornercorner with one OMn3Zn tetrahedra, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OMn3Zn tetrahedra, and edges with two equivalent OLiMn2Zn trigonal pyramids.
DOI: 10.17188/1285790
title: Materials Data on VAg2O3F by Materials Project

description: VAg2O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.00 Å. There are one shorter (2.04 Å) and one longer (2.13 Å) V–F bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.70 Å. There are a spread of Ag–F bond distances ranging from 2.49–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.25–2.85 Å. The Ag–F bond length is 2.55 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.56 Å. There are one shorter (2.54 Å) and one longer (2.95 Å) Ag–F bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.70 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Ag–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and two Ag1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V5+ and four Ag1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to one V5+ and four Ag1+ atoms.
DOI: 10.17188/1285791
title: Materials Data on Fe2P4Pb3O16 by Materials Project

description: Fe2Pb3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.75 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 three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1285792
title: Materials Data on SrFeSn(PO4)3 by Materials Project

description: SrFeSn(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1285793
title: Materials Data on Cs4U3Mo3O20 (SG:1) 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: 10.17188/1285794
title: Materials Data on CrP2O7 by Materials Project

description: CrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 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 a cornercorner with one CrO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom.
DOI: 10.17188/1285796
title: Materials Data on K5CeNi2(NO2)12 by Materials Project

description: K5Ce(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K5Ce(NO2)12 framework. In the K5Ce(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.10–3.35 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.85 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.
DOI: 10.17188/1285797
title: Materials Data on Cs5CeNi2(NO2)12 by Materials Project

description: Cs5Ce(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent CsO12 cuboctahedra. There are six shorter (3.10 Å) and six longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent CsO12 cuboctahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.34–3.62 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.97 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+, one Ce3+, and one N3+ atom.
DOI: 10.17188/1285798
title: Materials Data on Mn5Ge2 by Materials Project

description: Mn5Ge2 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Mn and four Ge atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.65 Å. There are a spread of Mn–Ge bond distances ranging from 2.41–2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to one Mn and four Ge atoms. The Mn–Mn bond length is 2.60 Å. There are a spread of Mn–Ge bond distances ranging from 2.47–2.56 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to six Mn and four Ge atoms. All Mn–Mn bond lengths are 2.51 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and four Ge atoms. The Mn–Mn bond length is 2.52 Å. There are a spread of Mn–Ge bond distances ranging from 2.52–2.86 Å. In the fifth Mn site, Mn is bonded in a 1-coordinate geometry to six Mn and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.49–2.70 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Mn–Ge bond lengths. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Mn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eleven Mn atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms.
DOI: 10.17188/1285801
title: Materials Data on RbCoO2 by Materials Project

description: RbCoO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.20 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Co3+ atoms.
DOI: 10.17188/1285802
title: Materials Data on ZrTlCuSe3 by Materials Project

description: ZrCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. All Zr–Se bond lengths are 2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1285803
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.69 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.15 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 three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1285804
title: Materials Data on Li3V4P9O32 by Materials Project

description: Li3V4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.08 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.54 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.