cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192439
title: Materials Data on MnAl6 by Materials Project

description: Al6Mn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mn is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.43–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.53–2.98 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to two equivalent Mn and nine Al atoms. The Al–Al bond length is 2.61 Å.
DOI: 10.17188/1192440
title: Materials Data on BaGe by Materials Project

description: BaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.47–3.64 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å.
DOI: 10.17188/1192441
title: Materials Data on Ba4Ru3O10 by Materials Project

description: Ba4Ru3O10 crystallizes in the orthorhombic Cmce 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 2.63–2.99 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 2.75–3.15 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. All Ru–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom.
DOI: 10.17188/1192442
title: Materials Data on K2Hg3(GeSe4)2 by Materials Project

description: K2Hg3Ge2Se8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.01 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (3.42 Å) Hg–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Hg2+, and one Ge4+ atom.
DOI: 10.17188/1192444
title: Materials Data on LaCo5 by Materials Project

description: LaCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.90 Å) and twelve longer (3.20 Å) La–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent La and eight Co atoms to form a mixture of edge, face, and corner-sharing CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.51 Å.
DOI: 10.17188/1192446
title: Materials Data on Zr3Tl2OF12 by Materials Project

description: Tl2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.10 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.23 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six F1- atoms to form distorted TlF6 octahedra that share corners with three equivalent TlF6 cuboctahedra and a faceface with one TlF12 cuboctahedra. There are three shorter (2.83 Å) and three longer (3.01 Å) Tl–F bond lengths. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing TlF6 cuboctahedra. The corner-sharing octahedral tilt angles are 71°. All Tl–F bond lengths are 2.84 Å. In the third Tl1+ site, Tl1+ is bonded to twelve F1- atoms to form face-sharing TlF12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.19 Å) Tl–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two Tl1+ atoms.
DOI: 10.17188/1192447
title: Materials Data on NdCo9Si4 by Materials Project

description: NdCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.24 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.43 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.
DOI: 10.17188/1192448
title: Materials Data on SrCu2SnS4 by Materials Project

description: SrCu2SnS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.35 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SSr2Cu2Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1192449
title: Materials Data on TbCu(BO2)5 by Materials Project

description: TbCu(BO2)5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.53 Å) Tb–O bond lengths. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.48 Å) Cu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms.
DOI: 10.17188/1192450
title: Materials Data on ZrSnS3 by Materials Project

description: ZrSnS3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZrSnS3 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1192451
title: Materials Data on Ba5Sn3 by Materials Project

description: Ba5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Sn atoms to form a mixture of distorted face, edge, and corner-sharing BaSn5 trigonal bipyramids. There are a spread of Ba–Sn bond distances ranging from 3.63–3.81 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ba–Sn bond lengths are 3.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ba and one Sn atom. The Sn–Sn bond length is 2.95 Å.
DOI: 10.17188/1192452
title: Materials Data on PrS2 by Materials Project

description: PrS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom.
DOI: 10.17188/1192453
title: Materials Data on Sc5Ga3 by Materials Project

description: Sc5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Sc–Ga bond lengths are 2.89 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.24 Å. Ga is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1192454
title: Materials Data on Sc2Cr4Si5 by Materials Project

description: Sc2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sc2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, corner, and face-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.62–2.77 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.45 Å. There are two shorter (2.45 Å) and four longer (2.55 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.76 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Sc2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Cr2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Sc2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.71 Å) Si–Si bond lengths.
DOI: 10.17188/1192455
title: Materials Data on NpCuSe2 by Materials Project

description: NpCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Np3+ is bonded to seven Se2- atoms to form distorted NpSe7 pentagonal bipyramids that share corners with four equivalent NpSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent NpSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Np–Se bond distances ranging from 2.90–3.12 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with five equivalent NpSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent NpSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Np3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Np3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1192456
title: Materials Data on RbAsOF4 by Materials Project

description: RbAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Rb–O bond length is 3.04 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.37 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. Both As–O bond lengths are 1.83 Å. There are a spread of As–F bond distances ranging from 1.79–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Rb1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom.
DOI: 10.17188/1192457
title: Materials Data on CaZn5 by Materials Project

description: CaZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.12 Å) and twelve longer (3.44 Å) Ca–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and eight Zn atoms to form a mixture of face, edge, and corner-sharing ZnCa4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Zn atoms.
DOI: 10.17188/1192458
title: Materials Data on RbEr2Cu3S5 by Materials Project

description: RbEr2Cu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.47 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Er–S bond distances ranging from 2.66–2.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–S bond distances ranging from 2.35–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.28 Å) and two longer (2.59 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SRbEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and three Cu1+ atoms.
DOI: 10.17188/1192459
title: Materials Data on Na3In2(PO4)3 by Materials Project

description: Na3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is two shorter (1.55 Å) and two 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 one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom.
DOI: 10.17188/1192460
title: Materials Data on BaC2 by Materials Project

description: BaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (3.00 Å) and eight longer (3.18 Å) Ba–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1192461
title: Materials Data on La2TeO6 by Materials Project

description: La2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.76 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.67 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Te6+ atom to form distorted corner-sharing OLa3Te tetrahedra.
DOI: 10.17188/1192462
title: Materials Data on Sr3GdRhO6 by Materials Project

description: Sr3GdRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Gd–O bond lengths are 2.32 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent GdO6 pentagonal pyramids. All Rh–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Sr2+, one Gd3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4GdRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.