cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298226
title: Materials Data on Na2DyPCO7 by Materials Project

description: Na2DyCPO7 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 2.25–2.69 Å. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.38 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 1.55–1.58 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 Dy3+, and one C4+ atom to form distorted corner-sharing ONa2DyC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Dy3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Dy3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Dy3+, and one P5+ atom to form distorted corner-sharing ONa2DyP tetrahedra.
DOI: 10.17188/1298228
title: Materials Data on NaGePCO7 by Materials Project

description: NaGeCPO7 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 2.16–2.88 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 Ge4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1298229
title: Materials Data on Na2SbPCO7 by Materials Project

description: Na2CSbPO7 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 2.34–2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.10–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 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 4-coordinate geometry to two equivalent Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sb3+, 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: 10.17188/1298230
title: Materials Data on DyHoO3 by Materials Project

description: HoDyO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ho3+ is bonded to five O2- atoms to form corner-sharing HoO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.17–2.22 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Dy3+ atoms to form ODy3Ho tetrahedra that share corners with twelve ODyHo3 tetrahedra, edges with three equivalent ODy3Ho tetrahedra, and edges with two equivalent ODyHo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Dy3+ atoms to form distorted ODy3Ho tetrahedra that share corners with ten ODy3Ho tetrahedra, corners with four equivalent ODyHo3 trigonal pyramids, and edges with four ODyHo3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Ho3+ and one Dy3+ atom to form distorted ODyHo3 trigonal pyramids that share corners with nine ODyHo3 tetrahedra, corners with three equivalent ODyHo3 trigonal pyramids, and edges with three equivalent ODy3Ho tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ho3+ and one Dy3+ atom to form distorted ODyHo3 tetrahedra that share corners with six equivalent ODy3Ho tetrahedra, corners with six equivalent ODyHo3 trigonal pyramids, and edges with three equivalent ODy3Ho tetrahedra.
DOI: 10.17188/1298231
title: Materials Data on Na2AlPCO7 by Materials Project

description: Na2AlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–3.04 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. 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 rectangular see-saw-like geometry to two equivalent Na1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Al3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, 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 Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1298232
title: Materials Data on Dy(ClO4)3 by Materials Project

description: Dy(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.44 Å) Dy–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298233
title: Materials Data on DyInO3 by Materials Project

description: DyInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.35 Å) and one longer (2.51 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.43 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form ODy3In tetrahedra that share corners with twelve ODyIn3 tetrahedra, edges with three equivalent ODy3In tetrahedra, and edges with two equivalent ODyIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form distorted ODy3In tetrahedra that share corners with ten ODy3In tetrahedra, corners with four equivalent ODyIn3 trigonal pyramids, and edges with four ODyIn3 tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 trigonal pyramids that share corners with nine ODyIn3 tetrahedra, corners with three equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 tetrahedra that share corners with six equivalent ODy3In tetrahedra, corners with six equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra.
DOI: 10.17188/1298234
title: Materials Data on LiBi3(BrO2)2 by Materials Project

description: LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.
DOI: 10.17188/1298235
title: Materials Data on NaZrPCO7 by Materials Project

description: NaZrCPO7 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 2.26–2.95 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1298236
title: Materials Data on Li2AsPCO7 by Materials Project

description: Li2CAsPO7 crystallizes in the monoclinic P2_1/m 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 2.00–2.61 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.38 Å. As3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.89–2.37 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one C4+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one As3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one As3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1298237
title: Materials Data on Na3MgPCO7 by Materials Project

description: Na3MgCPO7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 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 2.35–2.76 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 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 MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. 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 1-coordinate geometry to three Na1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mg2+, 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 1-coordinate geometry to three Na1+, one Mg2+, 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 Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1298238
title: Materials Data on Na3TlPCO7 by Materials Project

description: Na3TlCPO7 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 2.39–2.80 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 2.38–2.73 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.94 Å. C3+ 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 in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Tl3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Tl3+, and one P5+ atom.
DOI: 10.17188/1298239
title: Materials Data on Li7(SbS)2 by Materials Project

description: Li7(SbS)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.97 Å) Li–Sb bond lengths. There are one shorter (2.42 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.41 Å. In the sixth Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.53 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.79 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids.
DOI: 10.17188/1298240
title: Materials Data on LiSnPCO7 by Materials Project

description: LiSnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. 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 bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1298241
title: Materials Data on Li2BiPCO7 by Materials Project

description: Li2CBiPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.76 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Bi3+, and one P5+ atom.