cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290754
title: Materials Data on ZnH4(IO4)2 by Materials Project

description: ZnH4(O4I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1290757
title: Materials Data on Ba2As6O11 by Materials Project

description: Ba2As6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.90 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the third As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.93 Å. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.92 Å. In the fifth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.84 Å. In the sixth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms.
DOI: 10.17188/1290758
title: Materials Data on Li2Sn5(PO4)4 by Materials Project

description: Li2Sn5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2Sn5(PO4)4 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.86–2.32 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.35 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.46–2.70 Å. In the third Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.16–2.44 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 a cornercorner with one SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one SnO4 trigonal pyramid, and an edgeedge with one SnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one SnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P5+ atom.
DOI: 10.17188/1290759
title: Materials Data on MgH12SeO10 by Materials Project

description: Mg(H2O)6MgH12(SeO7)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four magnesium;hexahydrate molecules and four MgH12(SeO7)2 ribbons oriented in the (0, 1, 0) direction. In each MgH12(SeO7)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.76 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Se6+ atom.
DOI: 10.17188/1290760
title: Materials Data on Co(BW)2 by Materials Project

description: W2CoB2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. W2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.34 Å) and two longer (2.52 Å) W–B bond lengths. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.09 Å. B3- is bonded in a 9-coordinate geometry to six equivalent W2+, two equivalent Co2+, and one B3- atom. The B–B bond length is 1.88 Å.
DOI: 10.17188/1290761
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.15 Å) Li–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–57°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. 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 trigonal non-coplanar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1290763
title: Materials Data on Li2TiP3O10 by Materials Project

description: Li2TiP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. 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 three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1290764
title: Materials Data on LiCu(PO3)4 by Materials Project

description: LiCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1290766
title: Materials Data on ZnP2H14C2(NO)6 by Materials Project

description: ZnP2(HO3)2(CN3H6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen guanidinium molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PHO3 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1290767
title: Materials Data on NaInBP2HO9 by Materials Project

description: NaInBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.81 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.25 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of B–O bond distances ranging from 1.46–1.49 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 InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom.
DOI: 10.17188/1290769
title: Materials Data on Li3Ti(PO4)2 by Materials Project

description: Li3Ti(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.66 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1290775
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent BiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom.