cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298567
title: Materials Data on Ba2YCl7 by Materials Project

description: Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.39 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to three 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 to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing ClBa3Y tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298568
title: Materials Data on Ba3Y2Cl12 by Materials Project

description: Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.58–2.78 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing ClBa3Y trigonal pyramids.
DOI: 10.17188/1298570
title: Materials Data on Na4Sb2C4SO16 by Materials Project

description: Na4C4Sb2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Sb–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Sb3+ atom.
DOI: 10.17188/1298571
title: Materials Data on Li5BO4 by Materials Project

description: Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eleven LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one B3+ atom to form distorted corner-sharing OLi5B octahedra. The corner-sharing octahedral tilt angles are 69°.
DOI: 10.17188/1298572
title: Materials Data on YB5O9 by Materials Project

description: YB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.68 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms.
DOI: 10.17188/1298573
title: Materials Data on SrLaCl5 by Materials Project

description: SrLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.86–3.27 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.90–3.00 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom.
DOI: 10.17188/1298574
title: Materials Data on BaYCl5 by Materials Project

description: BaYCl5 crystallizes in the monoclinic P2_1/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 Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.59–2.74 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.61–2.74 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1298575
title: Materials Data on Li5BO4 by Materials Project

description: Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.
DOI: 10.17188/1298576
title: Materials Data on Li5BO4 by Materials Project

description: Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.00 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.51–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–65°. In the fourth O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi5B octahedra.
DOI: 10.17188/1298577
title: Materials Data on Li4B4Sb2SO16 by Materials Project

description: Li4B4Sb2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and one Sb5+ atom.
DOI: 10.17188/1298578
title: Materials Data on Bi3B7O12 by Materials Project

description: B7Bi3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B+2.14+ site, B+2.14+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fourth B+2.14+ site, B+2.14+ 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. In the fifth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.47–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two B+2.14+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B+2.14+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B+2.14+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B+2.14+ atoms.
DOI: 10.17188/1298579
title: Materials Data on Li2BiO3 by Materials Project

description: Li2BiO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.88 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Li–O bond length. Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of corner and edge-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent Bi atoms.