cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315478
title: Materials Data on MgPd5 by Materials Project

description: MgPd5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge and corner-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.81 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.
DOI: 10.17188/1315479
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgLi2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are four shorter (3.01 Å) and two longer (3.02 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 3.03 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Li atoms.
DOI: 10.17188/1315480
title: Materials Data on LuIn3 by Materials Project

description: LuIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent In atoms to form LuIn12 cuboctahedra that share corners with twelve equivalent LuIn12 cuboctahedra, edges with twenty-four equivalent InLu4In8 cuboctahedra, faces with six equivalent LuIn12 cuboctahedra, and faces with twelve equivalent InLu4In8 cuboctahedra. All Lu–In bond lengths are 3.26 Å. In is bonded to four equivalent Lu and eight equivalent In atoms to form distorted InLu4In8 cuboctahedra that share corners with twelve equivalent InLu4In8 cuboctahedra, edges with eight equivalent LuIn12 cuboctahedra, edges with sixteen equivalent InLu4In8 cuboctahedra, faces with four equivalent LuIn12 cuboctahedra, and faces with fourteen equivalent InLu4In8 cuboctahedra. All In–In bond lengths are 3.26 Å.
DOI: 10.17188/1315481
title: Materials Data on Ag8GeS6 by Materials Project

description: Ag8GeS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.65 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.65 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.90 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.99 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.95 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.65–2.73 Å. In the eighth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom.
DOI: 10.17188/1315482
title: Materials Data on H3PbCI3NF3 by Materials Project

description: PbCNH3I3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Pb–I bond distances ranging from 3.09–3.39 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share corners with four equivalent IPb2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. The C–N bond length is 1.49 Å. All C–F bond lengths are 1.34 Å. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Pb2+ and four F1- atoms to form distorted IPb2F4 octahedra that share corners with four equivalent IPb2F4 octahedra and corners with four equivalent CNF3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of I–F bond distances ranging from 3.64–3.75 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two F1- atoms. There are one shorter (3.65 Å) and one longer (3.66 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms.
DOI: 10.17188/1315483
title: Materials Data on H6PbCBr3N by Materials Project

description: CH3NH3PbBr3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbBr3 framework. In the PbBr3 framework, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Pb–Br bond distances ranging from 2.98–3.11 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1315484
title: Materials Data on H6PbCI3N by Materials Project

description: CH3NH3PbI3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Pb–I bond distances ranging from 3.14–3.31 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1315487
title: Materials Data on H5PbCI3N2 by Materials Project

description: HC(NH2)2PbI3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one iminomethanaminium molecule and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Pb–I bond distances ranging from 3.16–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1315488
title: Materials Data on KCe(PO3)4 by Materials Project

description: KCe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.69 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.
DOI: 10.17188/1315489
title: Materials Data on Hf4Co4Ge7 by Materials Project

description: Hf4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.73–2.89 Å. In the second Hf site, Hf is bonded to seven Ge atoms to form distorted HfGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent HfGe7 pentagonal bipyramids, an edgeedge with one HfGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Hf–Ge bond distances ranging from 2.73–2.90 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent HfGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.43–2.48 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to one Hf, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Hf and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Hf and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths.
DOI: 10.17188/1315490
title: Materials Data on Pm3Er by Materials Project

description: ErPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pm atoms to form ErPm12 cuboctahedra that share corners with six equivalent ErPm12 cuboctahedra, corners with twelve equivalent PmPm8Er4 cuboctahedra, edges with eighteen equivalent PmPm8Er4 cuboctahedra, faces with eight equivalent ErPm12 cuboctahedra, and faces with twelve equivalent PmPm8Er4 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Er–Pm bond lengths. Pm is bonded to four equivalent Er and eight equivalent Pm atoms to form PmPm8Er4 cuboctahedra that share corners with four equivalent ErPm12 cuboctahedra, corners with fourteen equivalent PmPm8Er4 cuboctahedra, edges with six equivalent ErPm12 cuboctahedra, edges with twelve equivalent PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Er4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.61–3.67 Å.
DOI: 10.17188/1315491
title: Materials Data on La(Al2Fe)4 by Materials Project

description: LaFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All La–Fe bond lengths are 3.37 Å. There are four shorter (3.04 Å) and eight longer (3.22 Å) La–Al bond lengths. Fe is bonded to two equivalent La, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FeLa2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.55 Å) and four longer (2.68 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent La, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.83 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one La, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1315492
title: Materials Data on MgPt5 by Materials Project

description: MgPt5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPt5 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a distorted q6 geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.73–2.84 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ atoms to form distorted PtMg2 cuboctahedra that share corners with six PtMg2 cuboctahedra and an edgeedge with one PtMg3 cuboctahedra. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the third Pt+0.40- site, Pt+0.40- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded to three equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing PtMg3 cuboctahedra.
DOI: 10.17188/1315493
title: Materials Data on NpAs3 by Materials Project

description: NpAs3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np3+ is bonded to twelve As1- atoms to form a mixture of edge, face, and corner-sharing NpAs12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (3.16 Å) Np–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to four equivalent Np3+ and four equivalent As1- atoms. All As–As bond lengths are 2.86 Å. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Np3+ atoms.
DOI: 10.17188/1315494
title: Materials Data on NpBO3 by Materials Project

description: NpBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Np–O bond lengths are 2.53 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.79 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent B3+ atoms.
DOI: 10.17188/1315495
title: Materials Data on MgPd5 by Materials Project

description: MgPd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge and face-sharing MgPd12 cuboctahedra. All Mg–Pd bond lengths are 2.81 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.
DOI: 10.17188/1315496
title: Materials Data on Na3Ca by Materials Project

description: Na3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms. All Na–Na bond lengths are 3.67 Å. All Na–Ca bond lengths are 3.67 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1315497
title: Materials Data on UTi2O6 by Materials Project

description: UTi2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are two shorter (2.21 Å) and four longer (2.28 Å) U–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1315498
title: Materials Data on NiMoO3 by Materials Project

description: NiMoO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.95–1.97 Å. Ni2+ is bonded to twelve O2- atoms to form distorted NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.77–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1315499
title: Materials Data on NaRuO3 by Materials Project

description: NaRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Na–O bond lengths are 2.73 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.93 Å. O2- is bonded to four equivalent Na1+ and two equivalent Ru5+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1315500
title: Materials Data on NaSnPd2 by Materials Project

description: NaPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Na–Pd bond lengths are 2.85 Å. All Na–Sn bond lengths are 3.29 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.85 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Pd atoms.
DOI: 10.17188/1315501
title: Materials Data on NaSrO3 by Materials Project

description: NaSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.10 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NaO6 octahedra. All Sr–O bond lengths are 2.98 Å. O is bonded in a distorted linear geometry to two equivalent Na and four equivalent Sr atoms.