cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701683
title: Materials Data on Cr5(Bi3Se8)2 by Materials Project

description: Cr5(Bi3Se8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.54 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one BiSe7 pentagonal bipyramid, edges with six CrSe6 octahedra, and an edgeedge with one BiSe7 pentagonal bipyramid. There are a spread of Cr–Se bond distances ranging from 2.50–2.55 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent BiSe7 pentagonal bipyramids and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.56 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven Se2- atoms to form distorted BiSe7 pentagonal bipyramids that share corners with four CrSe6 octahedra, corners with three equivalent BiSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, and edges with two equivalent BiSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Bi–Se bond distances ranging from 2.91–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.84–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.44 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted corner-sharing SeBi5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr+2.80+ and two Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.80+ and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr+2.80+ and one Bi3+ atom.
DOI: 10.17188/1701685
title: Materials Data on Tb3Ga8Au3 by Materials Project

description: Tb3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au and twelve Ga atoms to form distorted TbGa12Au4 cuboctahedra that share corners with four equivalent AuTb4Ga4Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Tb–Au bond lengths are 3.61 Å. There are eight shorter (3.24 Å) and four longer (3.27 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Tb–Au bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.11–3.41 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb, four equivalent Au, and four equivalent Ga atoms to form distorted AuTb4Ga4Au4 cuboctahedra that share corners with four equivalent TbGa12Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.92 Å. All Au–Ga bond lengths are 2.79 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Tb, two equivalent Au, and six Ga atoms. There are two shorter (2.62 Å) and four longer (2.86 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, three Au, and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Au, and three equivalent Ga atoms.
DOI: 10.17188/1701687
title: Materials Data on Zn2BiN3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701688
title: Materials Data on Ho(Al2Cu)4 by Materials Project

description: HoCu4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ho–Cu bond lengths are 3.36 Å. There are four shorter (3.06 Å) and eight longer (3.19 Å) Ho–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.70 Å.
DOI: 10.17188/1701689
title: Materials Data on LaCeNi10 by Materials Project

description: CeLaNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.16 Å. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.87–3.19 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.83 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.74 Å. In the third Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form NiCe4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded to two equivalent Ce, two equivalent La, and eight Ni atoms to form NiLa2Ce2Ni8 cuboctahedra that share corners with sixteen NiLa4Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths.
DOI: 10.17188/1701690
title: Materials Data on Li5Fe4(P2O7)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701691
title: Materials Data on BaNdCo2O5 by Materials Project

description: NdBaCo2O5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO5 square pyramids, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.19 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.50 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four equivalent CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.04 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+2.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms.
DOI: 10.17188/1701692
title: Materials Data on Lu2MoO6 by Materials Project

description: Lu2MoO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.46 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.75 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.61 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu4 tetrahedra and edges with four OLu3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OLu3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Mo6+ atom.
DOI: 10.17188/1701693
title: Materials Data on LiVP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701694
title: Materials Data on CuH9C4(NO2)3 by Materials Project

description: CuH3(CO2)3CN3H6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four guanidinium molecules and one CuH3(CO2)3 framework. In the CuH3(CO2)3 framework, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C+2.50+ atom.
DOI: 10.17188/1701695
title: Materials Data on SrAl9Ni2 by Materials Project

description: SrNi2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Al atoms to form face-sharing SrAl12 cuboctahedra. All Sr–Al bond lengths are 3.54 Å. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.30 Å) and six longer (2.58 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Ni and eight equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Ni, and eight Al atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Al–Al bond lengths.
DOI: 10.17188/1701697
title: Materials Data on TeAsH3NF11 by Materials Project

description: NH3TeF5AsF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of six AsF6 clusters and six NH3TeF5 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In two of the NH3TeF5 clusters, N3- is bonded in a trigonal non-coplanar geometry to three H1+ and one Te6+ atom. All N–H bond lengths are 1.04 Å. The N–Te bond length is 2.11 Å. 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. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There is one shorter (1.85 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In four of the NH3TeF5 clusters, N3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te6+ atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–Te bond length is 2.11 Å. There are three 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. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of Te–F bond distances ranging from 1.85–1.87 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1701698
title: Materials Data on Li2MnVP2(O4F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1701699
title: Materials Data on ZnGe7N10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704075
title: Materials Data on VS4N3 by Materials Project

description: (VS4)2(N2)3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four VS4 clusters. In each VS4 cluster, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.11–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one V5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one V5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1704077
title: Materials Data on NbSiRu2 by Materials Project

description: NbRu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Si atoms. All Ru–Si bond lengths are 2.66 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1704079
title: Materials Data on K8Tl10Zn by Materials Project

description: K8ZnTl10 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.58–4.03 Å. Zn is bonded in a distorted q6 geometry to ten Tl atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Zn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to five equivalent K, one Zn, and three Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.19–3.32 Å. In the second Tl site, Tl is bonded in a distorted q6 geometry to four equivalent K, one Zn, and four equivalent Tl atoms.
DOI: 10.17188/1704080
title: Materials Data on Rb3YbV2O8 by Materials Project

description: Rb3YbV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.15 Å) and six longer (3.51 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.34 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Yb3+, and one V5+ atom.
DOI: 10.17188/1704081
title: Materials Data on Sr2TcO4 by Materials Project

description: Sr2TcO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.45 Å) and eight longer (2.76 Å) Sr–O bond lengths. Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.14 Å) Tc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Tc4+ atom to form a mixture of edge and corner-sharing OSr5Tc octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms.