cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1351465
title: Materials Data on Sr6Y2Al4O15 by Materials Project

description: Sr6Y2Al4O15 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Y3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Y3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Y3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Y3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Y3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Y3+, and one Al3+ atom.
DOI: 10.17188/1351466
title: Materials Data on SrMg3SiN4 by Materials Project

description: SrMg3SiN4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–2.99 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with six MgN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with four equivalent MgN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.78–1.80 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, three Mg2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Mg2+, and one Si4+ atom.
DOI: 10.17188/1351468
title: Materials Data on Y4AlSiNO8 by Materials Project

description: Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.
DOI: 10.17188/1351472
title: Materials Data on RbBe2B3O7 by Materials Project

description: RbBe2B3O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 (1.34 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom.
DOI: 10.17188/1351473
title: Materials Data on Y2SiP4O15 by Materials Project

description: Y2SiP4O15 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. 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 YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. 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 two equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom.
DOI: 10.17188/1351474
title: Materials Data on SiGeN2O by Materials Project

description: SiGeN2O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ge4+ is bonded to three N3- and one O2- atom to form GeN3O tetrahedra that share corners with three equivalent GeN3O tetrahedra and corners with four equivalent SiN3O tetrahedra. There is two shorter (1.84 Å) and one longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.78 Å. Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three equivalent SiN3O tetrahedra and corners with four equivalent GeN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.75 Å. The Si–O bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ge4+ and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ge4+ and two equivalent Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1351475
title: Materials Data on KLiICl by Materials Project

description: KLiICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing KI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–I bond lengths are 3.43 Å. All K–Cl bond lengths are 3.05 Å. Li1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Li–I bond lengths are 3.05 Å. I1- is bonded to two equivalent K1+ and four equivalent Li1+ atoms to form a mixture of corner and edge-sharing IK2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent K1+ atoms.
DOI: 10.17188/1351476
title: Materials Data on SrMgP3N5O2 by Materials Project

description: SrMgP3N5O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to six N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.24 Å. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. Mg2+ is bonded to three N3- and three O2- atoms to form distorted MgN3O3 octahedra that share corners with five PN3O tetrahedra, an edgeedge with one MgN3O3 octahedra, and edges with two PN3O tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.37 Å. There are a spread of Mg–O bond distances ranging from 2.05–2.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with three equivalent MgN3O3 octahedra and corners with four PN3O tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. In the second P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one MgN3O3 octahedra, corners with three PN4 tetrahedra, and an edgeedge with one MgN3O3 octahedra. The corner-sharing octahedral tilt angles are 62°. All P–N bond lengths are 1.63 Å. The P–O bond length is 1.58 Å. In the third P5+ site, P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share a cornercorner with one MgN3O3 octahedra, corners with three PN4 tetrahedra, and an edgeedge with one MgN3O3 octahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.63 Å) and two longer (1.65 Å) P–N bond length. The P–O bond length is 1.56 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two P5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mg2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and two P5+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1351478
title: Materials Data on LuO3 by Materials Project

description: LuO3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Lu is bonded to six equivalent O atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. All Lu–O bond lengths are 2.23 Å. O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one O atom. The O–O bond length is 1.48 Å.
DOI: 10.17188/1351479
title: Materials Data on Cd5(S2Cl)2 by Materials Project

description: Cd5(S2Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with three CdS3Cl2 trigonal bipyramids. There are one shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with four CdS3Cl2 trigonal bipyramids. There are two shorter (2.52 Å) and one longer (2.55 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are two shorter (2.51 Å) and one longer (2.58 Å) Cd–S bond lengths. There are one shorter (2.88 Å) and one longer (3.40 Å) Cd–Cl bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to three S2- and two equivalent Cl1- atoms to form CdS3Cl2 trigonal bipyramids that share corners with three CdS3Cl tetrahedra, corners with two equivalent CdS3Cl2 trigonal bipyramids, and edges with three equivalent CdS4Cl trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.57–2.75 Å. Both Cd–Cl bond lengths are 2.61 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- and one Cl1- atom to form distorted CdS4Cl trigonal bipyramids that share corners with four CdS3Cl tetrahedra, corners with two equivalent CdS4Cl trigonal bipyramids, and edges with three equivalent CdS3Cl2 trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.56–2.65 Å. The Cd–Cl bond length is 3.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 trigonal pyramids. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of distorted corner and edge-sharing SCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cd2+ atoms.
DOI: 10.17188/1351480
title: Materials Data on Ba2Y(CuO2)3 by Materials Project

description: YBa2Cu3O6 crystallizes in the orthorhombic Pmm2 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 2.76–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.76 Å) and two longer (3.19 Å) Ba–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1351481
title: Materials Data on SrGe2(BO4)2 by Materials Project

description: SrGe2(BO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.64 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom.