cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297672
title: Materials Data on Na3CuPCO7 by Materials Project

description: Na3CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.84 Å. Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1297673
title: Materials Data on Li6Sb3S by Materials Project

description: Li6Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.75–3.13 Å. The Li–S bond length is 2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.00 Å. The Li–S bond length is 2.39 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.33- and one S2- atom. There are one shorter (2.80 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded to six Li1+ atoms to form distorted SbLi6 octahedra that share corners with six equivalent SLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the second Sb+1.33- site, Sb+1.33- is bonded in a 5-coordinate geometry to five Li1+ atoms. S2- is bonded to six Li1+ atoms to form SLi6 octahedra that share corners with six equivalent SbLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°.
DOI: 10.17188/1297674
title: Materials Data on TbNa2PCO7 by Materials Project

description: Na2TbCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.67 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.39 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tb3+, and one C4+ atom to form distorted corner-sharing ONa2TbC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Tb3+, and one P5+ atom to form distorted corner-sharing ONa2TbP tetrahedra.
DOI: 10.17188/1297675
title: Materials Data on BaNa3PCO7 by Materials Project

description: Na3BaCPO7 crystallizes in the monoclinic P2_1/m 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent BaO7 pentagonal bipyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.85 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and an edgeedge with one BaO7 pentagonal bipyramid. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1297676
title: Materials Data on Na2LaPCO7 by Materials Project

description: Na2LaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LaO7 hexagonal pyramids and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one La3+, and one C4+ atom to form distorted corner-sharing ONa2LaC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one La3+, and one P5+ atom to form distorted corner-sharing ONa2LaP tetrahedra.
DOI: 10.17188/1297677
title: Materials Data on Na2CuPCO7 by Materials Project

description: Na2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1297678
title: Materials Data on NaHfPCO7 by Materials Project

description: NaHfCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.79 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Hf4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Hf4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1297679
title: Materials Data on NaCePCO7 by Materials Project

description: NaCeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.93 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.23–2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ce4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce4+, and one P5+ atom.
DOI: 10.17188/1297680
title: Materials Data on Li6SbS2 by Materials Project

description: Li6SbS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.01 Å. There are one shorter (2.47 Å) and two longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.85 Å. There are a spread of Li–S bond distances ranging from 2.39–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two equivalent Sb2- and one S2- atom. Both Li–Sb bond lengths are 2.66 Å. The Li–S bond length is 2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two equivalent S2- atoms. There are one shorter (2.80 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.52 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.87 Å. There are one shorter (2.40 Å) and two longer (2.56 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.88 Å. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. Sb2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1297681
title: Materials Data on Na3ZnPCO7 by Materials Project

description: Na3ZnCPO7 crystallizes in the monoclinic P2_1/m 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.72 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one ZnO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1297682
title: Materials Data on Na2AsPCO7 by Materials Project

description: Na2CAsPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.39 Å. As3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.88–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one C4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one C4+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one As3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1297683
title: Materials Data on LiCr3Ni(SO4)6 (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: 10.17188/1297684
title: Materials Data on Ti4(Ni5O8)3 (SG:164) 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: 10.17188/1297685
title: Materials Data on P4WO12 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297686
title: Materials Data on Na2TiPCO7 by Materials Project

description: Na2TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Ti3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1297687
title: Materials Data on Na3CaPCO7 by Materials Project

description: Na3CaCPO7 crystallizes in the monoclinic P2_1/m 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded to three Na1+, one Ca2+, and one C4+ atom to form distorted corner-sharing ONa3CaC trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted corner-sharing ONa2CaP tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one P5+ atom.