cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289228
title: Materials Data on Rb3SbO3 by Materials Project

description: Rb3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Rb–O bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form distorted edge-sharing ORb5Sb octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sb3+ atom.
DOI: 10.17188/1289229
title: Materials Data on Li3(Fe2S3)2 by Materials Project

description: Li3(Fe2S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.51 Å) and four longer (2.71 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.52 Å) and four longer (2.74 Å) Li–S bond lengths. Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, edges with three LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe+2.25+ atoms to form SLi3Fe2 square pyramids that share corners with six equivalent SLi3Fe3 octahedra, a cornercorner with one SLi3Fe2 square pyramid, edges with six equivalent SLi3Fe3 octahedra, and an edgeedge with one SLi3Fe2 square pyramid. The corner-sharing octahedra tilt angles range from 7–84°. In the second S2- site, S2- is bonded to three Li1+ and three equivalent Fe+2.25+ atoms to form distorted SLi3Fe3 octahedra that share corners with three equivalent SLi3Fe3 octahedra, corners with three equivalent SLi3Fe2 square pyramids, edges with six equivalent SLi3Fe3 octahedra, and edges with three equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 0–88°.
DOI: 10.17188/1289230
title: Materials Data on CsErO2 by Materials Project

description: CsErO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.07 Å. Er3+ is bonded to six equivalent O2- atoms to form edge-sharing ErO6 octahedra. All Er–O bond lengths are 2.32 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Er3+ atoms.
DOI: 10.17188/1289231
title: Materials Data on Ce3Th2O9 by Materials Project

description: Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.57 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.54 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.53 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded to seven O2- atoms to form distorted edge-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.34–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form OCe3Th tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.33+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with four OCe2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form distorted OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra.
DOI: 10.17188/1289232
title: Materials Data on Li7BiO6 by Materials Project

description: Li7BiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent BiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.54 Å) Li–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom.
DOI: 10.17188/1289233
title: Materials Data on Na3SnPCO7 by Materials Project

description: Na3SnCPO7 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 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.78 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO5 trigonal bipyramids. 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 2-coordinate geometry to one Na1+, one Sn2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted edge-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Sn2+, and one P5+ atom to form distorted edge-sharing ONa2SnP tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1289234
title: Materials Data on MnP2 by Materials Project

description: PPMn is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent P1- atoms to form a mixture of corner and edge-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.28 Å) and two longer (2.33 Å) Mn–P bond lengths. P1- is bonded in a 4-coordinate geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1289235
title: Materials Data on Hg(SbO3)2 by Materials Project

description: Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent O2- atoms to form HgO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hg–O bond lengths are 2.44 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent HgO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1289236
title: Materials Data on Pb2O3 by Materials Project

description: Pb2O3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to seven O2- atoms to form distorted edge-sharing PbO7 pentagonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.29–2.36 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Pb3+ atoms. In the third O2- site, O2- is bonded to four Pb3+ atoms to form distorted corner-sharing OPb4 trigonal pyramids.
DOI: 10.17188/1289237
title: Materials Data on Lu2TiO5 by Materials Project

description: Lu2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent LuO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent LuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Lu–O bond distances ranging from 2.14–2.31 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent LuO6 pentagonal pyramids, and edges with six equivalent LuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.88 Å) and four longer (2.11 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share a cornercorner with one OLu2Ti2 tetrahedra, corners with three equivalent OLu3Ti trigonal pyramids, edges with two equivalent OLu2Ti2 tetrahedra, and edges with two equivalent OLu3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with two equivalent OLu2Ti2 tetrahedra, corners with two equivalent OLu3Ti trigonal pyramids, and edges with four equivalent OLu3Ti trigonal pyramids.
DOI: 10.17188/1289238
title: Materials Data on LiHfPCO7 by Materials Project

description: LiHfCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 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 2.04–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 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 32–43°. 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 Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Hf4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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: 10.17188/1289239
title: Materials Data on GdAsO4 by Materials Project

description: GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/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 2.38–2.57 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.
DOI: 10.17188/1289240
title: Materials Data on Cu2OF2 by Materials Project

description: Cu2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Cu–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.95 Å) and one longer (1.99 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two F1- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Cu–O bond length. There is one shorter (1.88 Å) and one longer (1.90 Å) Cu–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cu2+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu2+ atoms.
DOI: 10.17188/1289241
title: Materials Data on Li2CuS2 by Materials Project

description: Li2CuS2 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 to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.
DOI: 10.17188/1289242
title: Materials Data on ScTiO3 by Materials Project

description: ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1289243
title: Materials Data on Gd2CdO4 by Materials Project

description: Gd2CdO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent GdO6 octahedra. All Gd–O bond lengths are 2.33 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Gd3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OGd3Cd trigonal pyramids.
DOI: 10.17188/1289245
title: Materials Data on SnP3 by Materials Project

description: SnP3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent P+0.67- atoms to form distorted corner-sharing SnP6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.72 Å) and three longer (2.97 Å) Sn–P bond lengths. P+0.67- is bonded in a rectangular see-saw-like geometry to two equivalent Sn2+ and two equivalent P+0.67- atoms. Both P–P bond lengths are 2.23 Å.
DOI: 10.17188/1289246
title: Materials Data on Y(BiO2)3 by Materials Project

description: Y(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OYBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OYBi3 trigonal pyramids.
DOI: 10.17188/1289247
title: Materials Data on PrAsO4 by Materials Project

description: PrAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one As5+ atom.