cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297577
title: Materials Data on Gd2AsO5 by Materials Project

description: Gd2AsO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted square co-planar geometry to four equivalent O atoms. All As–O bond lengths are 1.84 Å. In the second As site, As is bonded in a distorted square co-planar geometry to four equivalent O atoms. All As–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Gd and one As atom to form a mixture of distorted edge and corner-sharing OGd3As tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Gd and one As atom. In the third O site, O is bonded to four equivalent Gd atoms to form OGd4 tetrahedra that share corners with four equivalent OGd3As tetrahedra and edges with six OGd4 tetrahedra. In the fourth O site, O is bonded to four equivalent Gd atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3As tetrahedra and edges with two equivalent OGd4 tetrahedra.
DOI: 10.17188/1297578
title: Materials Data on LiLaTi2O6 by Materials Project

description: LiLaTi2O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.12 Å) Li–O bond lengths. La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1297579
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.10 Å. There are one shorter (2.63 Å) and one longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.90 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.27 Å. The Li–S bond length is 2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.23 Å. The Li–S bond length is 2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.38 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.91 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1297580
title: Materials Data on Gd2As4O11 by Materials Project

description: Gd2As4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.82 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As4+ site, As4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.78–2.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one As4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As4+ atoms.
DOI: 10.17188/1297581
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two S2- atoms. There are one shorter (2.97 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.55 Å) and one longer (2.76 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three Sb3- and one S2- atom to form LiSb3S tetrahedra that share corners with ten LiSb3S tetrahedra and edges with two LiSb2S2 tetrahedra. There are two shorter (2.77 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.95 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (3.04 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.63 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSbS3 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.71 Å. The Li–S bond length is 2.43 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.54 Å) and one longer (2.66 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are one shorter (2.87 Å) and two longer (2.94 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.77–3.20 Å. The Li–S bond length is 2.53 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted q6 geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to nine Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1297582
title: Materials Data on Na2PRuCO7 by Materials Project

description: Na2RuCPO7 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 2.27–2.67 Å. Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.14 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 RuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. 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 to two equivalent Na1+, one Ru3+, and one C4+ atom to form distorted edge-sharing ONa2RuC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ru3+, and one C4+ atom to form distorted edge-sharing ONa2RuC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ru3+, 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 Ru3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ru3+, and one P5+ atom.
DOI: 10.17188/1297583
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form distorted LiSb4S2 octahedra that share corners with six equivalent LiSb4S2 octahedra, corners with twenty-four LiSb2S2 tetrahedra, edges with four equivalent LiSb4S2 octahedra, and faces with eight LiSb2S2 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and two longer (3.06 Å) Li–Sb bond lengths. Both Li–S bond lengths are 3.21 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.81 Å) and one longer (2.85 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.82 Å) and one longer (2.84 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. Sb3- is bonded to twelve Li1+ atoms to form a mixture of corner and face-sharing SbLi12 cuboctahedra. S2- is bonded in a body-centered cubic geometry to ten Li1+ atoms.
DOI: 10.17188/1297584
title: Materials Data on Bi6P2O15 by Materials Project

description: Bi6P2O15 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.72 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1297585
title: Materials Data on Li3(CoS2)4 by Materials Project

description: Li3(CoS2)4 crystallizes in the monoclinic Cm 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 S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.27 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two equivalent SLi2Co3 trigonal bipyramids, edges with two equivalent SLiCo3 tetrahedra, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the third S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two SLi2Co3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two SLi2Co3 trigonal bipyramids, edges with two SLiCo3 tetrahedra, and edges with two SLi2Co3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four equivalent SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co+3.25+ atoms.
DOI: 10.17188/1297586
title: Materials Data on K2HoPCO7 by Materials Project

description: K2HoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.26 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.34 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 HoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There is two shorter (1.55 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 two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ho3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ho3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one P5+ atom.
DOI: 10.17188/1297587
title: Materials Data on KNbPCO7 by Materials Project

description: KNbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.16 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1297588
title: Materials Data on K3BiPCO7 by Materials Project

description: K3CBiPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.36 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.33 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.47 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 distorted single-bond geometry to four K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one C3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.