cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271553
title: Materials Data on P3IrO9 by Materials Project

description: IrP3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. There are three 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 IrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent IrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two IrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ir3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ir3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one P5+ atom.
DOI: 10.17188/1271554
title: Materials Data on RbTi2(PO4)3 by Materials Project

description: RbTi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six shorter (2.91 Å) and six longer (3.44 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.85 Å) and six longer (3.41 Å) Rb–O bond lengths. 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 three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and edges with two RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1271556
title: Materials Data on ZnS by Materials Project

description: ZnS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1271557
title: Materials Data on NbSe2SN2ClF6 by Materials Project

description: NbN2Se2SClF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbN2Se2SClF6 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 1.91–1.99 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.44 Å. There are one shorter (2.78 Å) and one longer (2.91 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, one Cl1-, and three F1- atoms. The Se–Cl bond length is 2.27 Å. There are a spread of Se–F bond distances ranging from 2.80–3.00 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and two Se2- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1271558
title: Materials Data on NaTi2Al5O12 by Materials Project

description: NaTi2Al5O12 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.52 Å) and four longer (2.54 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent AlO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with six AlO6 octahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ti4+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing ONa2Ti2Al square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Al3+ atoms.
DOI: 10.17188/1271559
title: Materials Data on Dy3Si2Cl5O6 by Materials Project

description: Dy3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two O2- and five Cl1- atoms to form distorted DyCl5O2 pentagonal bipyramids that share corners with four equivalent DyCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one DyCl2O6 hexagonal bipyramid, and edges with two equivalent DyCl5O2 pentagonal bipyramids. Both Dy–O bond lengths are 2.23 Å. There are a spread of Dy–Cl bond distances ranging from 2.66–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted DyCl2O6 hexagonal bipyramids that share corners with four equivalent DyCl2O6 hexagonal bipyramids, edges with two equivalent DyCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.35 Å) and two longer (2.89 Å) Dy–O bond lengths. Both Dy–Cl bond lengths are 2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent DyCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Dy3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1271560
title: Materials Data on Ca2AsClO4 by Materials Project

description: Ca2AsO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.68 Å. There are one shorter (2.83 Å) and one longer (3.03 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. Both Ca–Cl bond lengths are 2.93 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.
DOI: 10.17188/1271561
title: Materials Data on Na8Si6SnO18 by Materials Project

description: Na8SnSi6O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra, faces with three equivalent NaO8 hexagonal bipyramids, and a faceface with one SnO6 octahedra. There are three shorter (2.28 Å) and three longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent SiO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with six equivalent NaO8 hexagonal bipyramids, and faces with two equivalent NaO6 octahedra. All Sn–O bond lengths are 2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.
DOI: 10.17188/1271562
title: Materials Data on AlTlF4 by Materials Project

description: TlAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.99 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1271563
title: Materials Data on CsNiPdF5 by Materials Project

description: CsNiPdF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ni–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1271564
title: Materials Data on K2CuS(ClO2)2 by Materials Project

description: K2CuS(O2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.28 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- and two Cl1- atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) K–O bond lengths. There are one shorter (3.23 Å) and one longer (3.26 Å) K–Cl bond lengths. Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Cu–Cl bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Cu2+ atom.
DOI: 10.17188/1271565
title: Materials Data on O2 by Materials Project

description: O2 is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1271566
title: Materials Data on Na2MgSi5O12 by Materials Project

description: Na2MgSi5O12 is Esseneite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent SiO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.79–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms.
DOI: 10.17188/1271567
title: Materials Data on LiLa4AuO8 by Materials Project

description: La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLiLa4Au octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to one Li1+, four La3+, and one Au3+ atom to form distorted OLiLa4Au octahedra that share corners with two equivalent OLiLa4Au octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLiLa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1271568
title: Materials Data on Sb2O3 by Materials Project

description: Sb2O3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Sb2O3 sheet oriented in the (0, 1, 0) direction. Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.