cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281442
title: Materials Data on K2Ba(Ge4O9)2 by Materials Project

description: K2BaGe8O18 crystallizes in the trigonal P-3c1 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 2.72–2.93 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. There are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.88 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the seventh Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1281446
title: Materials Data on Ni5Ge2P3 by Materials Project

description: Ni5Ge2P3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight germanium molecules and two Ni5GeP3 sheets oriented in the (0, 0, 1) direction. In each Ni5GeP3 sheet, there are five inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to six P3- atoms to form a mixture of face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ni–P bond distances ranging from 2.28–2.42 Å. In the third Ni1+ site, Ni1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to one Ge2+ and four P3- atoms. The Ni–Ge bond length is 2.36 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.40 Å. In the fifth Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. Ge2+ is bonded in a 3-coordinate geometry to one Ni1+ atom. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the third P3- site, P3- is bonded in a 5-coordinate geometry to five Ni1+ atoms.
DOI: 10.17188/1281448
title: Materials Data on SbTe(SeF3)2 by Materials Project

description: SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.
DOI: 10.17188/1281449
title: Materials Data on NdGe by Materials Project

description: NdGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.10–3.32 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.72 Å.
DOI: 10.17188/1281450
title: Materials Data on Ca5B3O9F by Materials Project

description: Ca5(BO3)3F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing CaO5F octahedra. The corner-sharing octahedra tilt angles range from 65–75°. There are a spread of Ca–O bond distances ranging from 2.30–2.37 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and two equivalent F1- atoms to form CaO4F2 octahedra that share corners with four equivalent CaO5F octahedra and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ca–O bond distances ranging from 2.28–2.41 Å. There are one shorter (2.38 Å) and one longer (2.50 Å) Ca–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted OCa3B tetrahedra that share corners with two equivalent FCa4 tetrahedra and corners with five OCa3B tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted OCa3B tetrahedra that share corners with two equivalent FCa4 tetrahedra and corners with five OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with two equivalent FCa4 tetrahedra and corners with eight OCa3B tetrahedra.
DOI: 10.17188/1281451
title: Materials Data on NaCSN by Materials Project

description: NaSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NaS3N3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.45 Å) and two longer (2.59 Å) Na–N bond lengths. There are two shorter (2.98 Å) and one longer (3.04 Å) Na–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded to three equivalent Na1+ and one C4+ atom to form distorted NNa3C tetrahedra that share corners with two equivalent NNa3C tetrahedra, corners with eight equivalent SNa3C tetrahedra, an edgeedge with one SNa3C tetrahedra, and edges with two equivalent NNa3C tetrahedra. S2- is bonded to three equivalent Na1+ and one C4+ atom to form SNa3C tetrahedra that share corners with six equivalent SNa3C tetrahedra, corners with eight equivalent NNa3C tetrahedra, and an edgeedge with one NNa3C tetrahedra.
DOI: 10.17188/1281452
title: Materials Data on Ba2CaReO6 by Materials Project

description: Ba2CaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.00 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.29 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Re6+ atom.
DOI: 10.17188/1281453
title: Materials Data on MnAg4(SbS3)2 by Materials Project

description: MnAg4(SbS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent AgS4 trigonal pyramids and edges with two equivalent AgS4 trigonal pyramids. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent AgS4 trigonal pyramids, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Ag–S bond distances ranging from 2.63–2.72 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded to one Mn2+, two Ag1+, and one Sb3+ atom to form distorted corner-sharing SMnAg2Sb tetrahedra.
DOI: 10.17188/1281454
title: Materials Data on Nd2Fe2Si2C by Materials Project

description: Nd2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Nd–Si bond distances ranging from 3.04–3.19 Å. Both Nd–C bond lengths are 2.67 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.30 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Nd3+ and three equivalent Fe3+ atoms. C4- is bonded to four equivalent Nd3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CNd4Fe2 octahedra.
DOI: 10.17188/1281455
title: Materials Data on RbGeSbO5 by Materials Project

description: RbGeSbO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ge4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ge4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two Sb5+ atoms.
DOI: 10.17188/1281456
title: Materials Data on Ba3SrRu2O9 by Materials Project

description: Ba3SrRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sr–O bond distances ranging from 2.39–2.46 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom.
DOI: 10.17188/1281457
title: Materials Data on BaDy2ZnO5 by Materials Project

description: BaDy2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Dy2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom.
DOI: 10.17188/1281458
title: Materials Data on LiLa2RuO6 by Materials Project

description: La2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Ru5+ atom to form distorted corner-sharing OLiLa2Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom.
DOI: 10.17188/1281459
title: Materials Data on Ba14Na14CaN6 by Materials Project

description: Na14Ba14CaN6 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 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Na bond lengths are 3.65 Å. All Na–Ba bond lengths are 4.09 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.99 Å. There are three shorter (4.28 Å) and three longer (4.39 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.59 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.