cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298482
title: Materials Data on LiSn2(SO4)3 by Materials Project

description: LiSn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom.
DOI: 10.17188/1298483
title: Materials Data on CrP2S7 by Materials Project

description: CrP2S7 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrP2S7 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Cr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms.
DOI: 10.17188/1298484
title: Materials Data on Ce(ClO4)3 by Materials Project

description: Ce(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.48–2.58 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298486
title: Materials Data on Ta2Zn4O9 by Materials Project

description: Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 trigonal pyramids.
DOI: 10.17188/1298487
title: Materials Data on Li3BiB4O9 by Materials Project

description: Li3B4BiO9 crystallizes in the monoclinic P2_1/m 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 1.98–2.47 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 1.90–2.64 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one BiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one BiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.42–1.53 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 (1.39 Å) B–O bond length. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1298488
title: Materials Data on Li2BiBO4 by Materials Project

description: Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1298489
title: Materials Data on Ba6SrI14 by Materials Project

description: Ba6SrI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.32–4.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.71 Å. Sr2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.21 Å) and four longer (3.32 Å) Sr–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1298490
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 octahedra that share corners with five equivalent CaI6 octahedra and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Sr–I bond distances ranging from 3.27–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.21–3.87 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with five equivalent SrI6 octahedra and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ca–I bond distances ranging from 3.15–3.30 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sr2+ atoms.
DOI: 10.17188/1298491
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 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 I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.99 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.18–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.
DOI: 10.17188/1298492
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.29 Å. There are two inequivalent B3+ sites. In the first 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 1.33–1.43 Å. In the second 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 1.37–1.40 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1298493
title: Materials Data on Li3Bi(BO3)2 by Materials Project

description: Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second 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 1.36–1.42 Å. Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1298495
title: Materials Data on HfP2O7 by Materials Project

description: HfP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.09 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 HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1298496
title: Materials Data on Li7Bi(BO4)2 by Materials Project

description: Li7Bi(BO4)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 1.88–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.17 Å. In the fourth 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 1.88–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Li–O bond lengths are 1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Li–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.61 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.60 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form corner-sharing OLi4B trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.