cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291555
title: Materials Data on Li2TiO3 by Materials Project

description: Li2TiO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2TiO3 sheet oriented in the (1, -2, 1) direction. there are three 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 1.79–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third 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 1.88–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–1.89 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.88 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to four Li1+ atoms.
DOI: 10.17188/1291558
title: Materials Data on LiPH21S3N7 by Materials Project

description: Li(NH3)4NH4NH3PNH2S3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonium molecules, two Li(NH3)4 clusters, and two PNH2S3 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each PNH2S3 cluster, P5+ is bonded in a tetrahedral geometry to one N3- and three S2- atoms. The P–N bond length is 1.71 Å. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1291560
title: Materials Data on Sn9(O2F5)2 by Materials Project

description: (Sn9O4F9)2F2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules and one Sn9O4F9 sheet oriented in the (0, 0, 1) direction. In the Sn9O4F9 sheet, there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one O2- and two F1- atoms. The Sn–O bond length is 2.15 Å. There are one shorter (2.13 Å) and one longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.24–2.28 Å. The Sn–F bond length is 2.57 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are one shorter (2.03 Å) and four longer (2.67 Å) Sn–F bond lengths. O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1291561
title: Materials Data on Bi5O7F by Materials Project

description: Bi5O7F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.53 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.45 Å. The Bi–F bond length is 2.56 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.56 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.15–2.50 Å. The Bi–F bond length is 2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. The Bi–F bond length is 2.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1291562
title: Materials Data on Sb(SO4)2 by Materials Project

description: Sb(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.20 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom.
DOI: 10.17188/1291563
title: Materials Data on Na3Ti8O16 by Materials Project

description: Na3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are two shorter (2.14 Å) and two longer (2.16 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.15 Å) and one longer (2.17 Å) Na–O bond lengths. There are four inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms.
DOI: 10.17188/1291566
title: Materials Data on CeTh9O20 by Materials Project

description: Th9CeO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.43 Å) and one longer (2.44 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.42 Å) and seven longer (2.43 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.43 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1291568
title: Materials Data on Cu8O7 by Materials Project

description: Cu8O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.04 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra.
DOI: 10.17188/1291570
title: Materials Data on Nb(SO4)2 by Materials Project

description: Nb(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one S6+ atom.
DOI: 10.17188/1291571
title: Materials Data on SbOF by Materials Project

description: SbOF crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and one F1- atom. There are one shorter (1.97 Å) and one longer (2.03 Å) Sb–O bond lengths. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two F1- atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Sb–O bond length. There are one shorter (2.01 Å) and one longer (2.67 Å) Sb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Sb3+ atoms.
DOI: 10.17188/1291572
title: Materials Data on LiTi8O16 by Materials Project

description: LiTi8O16 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. There are five inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.88+ atoms.
DOI: 10.17188/1291574
title: Materials Data on NbGaO4 by Materials Project

description: GaNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONbGa3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom.