cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290541
title: Materials Data on K4TiO4 by Materials Project

description: K4TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.10 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two equivalent KO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.72 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. All Ti–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to five K1+ and one Ti4+ atom to form distorted edge-sharing OK5Ti octahedra.
DOI: 10.17188/1290543
title: Materials Data on Na3CuBPO7 by Materials Project

description: Na3CuBPO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.88 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1290544
title: Materials Data on Li(ReO3)4 by Materials Project

description: Li(ReO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.69 Å) Li–O bond lengths. Re+5.75+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Re–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re+5.75+ atoms.
DOI: 10.17188/1290545
title: Materials Data on BaNa2O2 by Materials Project

description: Na2BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.64 Å. Ba2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Ba2+ atom to form distorted OBaNa4 trigonal bipyramids that share corners with four equivalent OBa3Na3 octahedra, corners with four equivalent OBaNa4 trigonal bipyramids, an edgeedge with one OBa3Na3 octahedra, and an edgeedge with one OBaNa4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–67°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ba2+ atoms to form distorted OBa3Na3 octahedra that share corners with four equivalent OBaNa4 trigonal bipyramids, edges with six equivalent OBa3Na3 octahedra, and an edgeedge with one OBaNa4 trigonal bipyramid.
DOI: 10.17188/1290546
title: Materials Data on CuTe(PO4)2 by Materials Project

description: CuTe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.53 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 three equivalent TeO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 pentagonal pyramid and an edgeedge with one TeO6 pentagonal pyramid. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1290547
title: Materials Data on Bi2B2O7 by Materials Project

description: B2Bi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi4+ atoms.
DOI: 10.17188/1290549
title: Materials Data on K6YO4 by Materials Project

description: K6YO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. Y is bonded in a tetrahedral geometry to four O atoms. All Y–O bond lengths are 2.17 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to seven K and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to six K and one Y atom.
DOI: 10.17188/1290550
title: Materials Data on LiLaO2 by Materials Project

description: LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of La–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent La3+ atoms.
DOI: 10.17188/1290551
title: Materials Data on Er2Zr2O7 by Materials Project

description: Er2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.49 Å) Er–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1290552
title: Materials Data on TmAsO4 by Materials Project

description: TmAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.48 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 3-coordinate geometry to two equivalent Tm3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one As5+ atom.
DOI: 10.17188/1290554
title: Materials Data on Li4Cu3TeO8 by Materials Project

description: Li4Cu3TeO8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.08 Å) and two longer (2.31 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (1.99 Å) and four longer (2.21 Å) Cu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu2+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi3Cu2Te octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Te6+ atom to form OLi3Cu2Te octahedra that share corners with six equivalent OLi3Cu2Te octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290555
title: Materials Data on LiY4Ti4(S2O5)2 by Materials Project

description: LiY4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.93 Å. There are a spread of Y–O bond distances ranging from 2.42–2.50 Å. Ti+3.75+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.75+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms.
DOI: 10.17188/1290556
title: Materials Data on Li2Ti3O7 by Materials Project

description: Li2Ti3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with five equivalent TiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with five equivalent LiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Ti–O bond distances ranging from 1.82–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with six OLi2Ti2 tetrahedra, corners with four equivalent OLiTi3 trigonal pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with seven OLi2Ti2 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, an edgeedge with one OLi2Ti2 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with six equivalent OLi2Ti2 tetrahedra and corners with six equivalent OLiTi3 trigonal pyramids.
DOI: 10.17188/1290557
title: Materials Data on BaYCl5 by Materials Project

description: BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1290558
title: Materials Data on Li2Ti7O15 by Materials Project

description: Li2Ti7O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eight TiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of Ti–O bond distances ranging from 1.70–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti4+ atoms.
DOI: 10.17188/1290559
title: Materials Data on Rb4SnO3 by Materials Project

description: Rb4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.96 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.82–3.29 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing RbO5 square pyramids. There are a spread of Rb–O bond distances ranging from 2.88–3.04 Å. In the fourth Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) Rb–O bond lengths. Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn2+ atom.