cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193509
title: Materials Data on LuMnO3 by Materials Project

description: LuMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.38 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent LuO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.30 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LuO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three LuO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form distorted OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Mn3+ atoms to form OLuMn3 trigonal pyramids that share corners with six equivalent OLu3Mn tetrahedra, corners with six equivalent OLuMn3 trigonal pyramids, and edges with three equivalent OLu3Mn tetrahedra. In the third O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form distorted OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with four equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and an edgeedge with one OLuMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Lu3+ and one Mn3+ atom to form OLu3Mn tetrahedra that share corners with ten OLu3Mn tetrahedra, corners with two equivalent OLuMn3 trigonal pyramids, edges with three equivalent OLu3Mn tetrahedra, and edges with two equivalent OLuMn3 trigonal pyramids.
DOI: 10.17188/1193510
title: Materials Data on Li2VGeO5 by Materials Project

description: Li2VGeO5 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.07 Å) and two longer (2.56 Å) Li–O bond lengths. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (1.99 Å) V–O bond length. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one V4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLi2VGe tetrahedra.
DOI: 10.17188/1193511
title: Materials Data on NdVO4 by Materials Project

description: NdVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Nd–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one V5+ atom.
DOI: 10.17188/1193512
title: Materials Data on MnCO3 by Materials Project

description: MnCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Mn–O bond lengths are 2.23 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom.
DOI: 10.17188/1193513
title: Materials Data on KVO3 by Materials Project

description: KVO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms.
DOI: 10.17188/1193522
title: Materials Data on Fe2SiO4 by Materials Project

description: Fe2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.17 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one Si4+ atom.
DOI: 10.17188/1193523
title: Materials Data on NiSeO4 by Materials Project

description: NiSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.13 Å) Ni–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.65 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one Se6+ atom.
DOI: 10.17188/1193524
title: Materials Data on Ni2P2O7 by Materials Project

description: Ni2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom.
DOI: 10.17188/1193525
title: Materials Data on CaCu5 by Materials Project

description: CaCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.95 Å) and twelve longer (3.25 Å) Ca–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to four equivalent Ca and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å.
DOI: 10.17188/1193526
title: Materials Data on Sr3Fe2O7 by Materials Project

description: Sr3Fe2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1193527
title: Materials Data on Y5(MoO6)2 by Materials Project

description: Y5Mo2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.23 Å) and four longer (2.34 Å) Y–O bond lengths. 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 2.30–2.52 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.30–2.47 Å. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.95–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Mo+4.50+ atoms to form distorted OY2Mo2 trigonal pyramids that share corners with eight OY4 tetrahedra, edges with four equivalent OY3Mo tetrahedra, and an edgeedge with one OY2Mo2 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo+4.50+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra, corners with three equivalent OY2Mo2 trigonal pyramids, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo+4.50+ atom to form distorted OY3Mo tetrahedra that share corners with ten OY4 tetrahedra, a cornercorner with one OY2Mo2 trigonal pyramid, edges with three OY4 tetrahedra, and edges with two equivalent OY2Mo2 trigonal pyramids.
DOI: 10.17188/1193528
title: Materials Data on Mn2PO4F by Materials Project

description: Mn2(PO4)F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are one shorter (2.14 Å) and one longer (2.61 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form distorted MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are one shorter (2.17 Å) and one longer (2.40 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. F1- is bonded in a 4-coordinate geometry to four Mn2+ atoms.
DOI: 10.17188/1193529
title: Materials Data on K2BaCo(NO2)6 by Materials Project

description: K2BaCo(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.21 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.94 Å. Co2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. All Co–N bond lengths are 1.96 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom.
DOI: 10.17188/1193530
title: Materials Data on YCrO4 by Materials Project

description: YCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.45 Å) Y–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr5+ atom.
DOI: 10.17188/1193532
title: Materials Data on TlFeO2 by Materials Project

description: FeTlO2 is Cuprite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Tl1+ and twelve O2- atoms. There are one shorter (3.65 Å) and three longer (3.76 Å) Tl–Tl bond lengths. There are a spread of Tl–O bond distances ranging from 3.55–3.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1193533
title: Materials Data on Sr2ZnMoO6 by Materials Project

description: Sr2ZnMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Sr–O bond lengths are 2.85 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.94 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Zn2+ atom.
DOI: 10.17188/1193534
title: Materials Data on SnTe by Materials Project

description: SnTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.21 Å. Te2- is bonded to six equivalent Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193535
title: Materials Data on Fe2PO5 by Materials Project

description: Fe2(PO4)O crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.08 Å) and four longer (2.09 Å) Fe–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom.
DOI: 10.17188/1193536
title: Materials Data on Y2Mn2O7 by Materials Project

description: Y2Mn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent MnO6 octahedra. There are two shorter (2.18 Å) and six longer (2.47 Å) Y–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193537
title: Materials Data on K2VO2F3 by Materials Project

description: K2VO2F3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–2.90 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.79 Å) and two longer (3.05 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–2.95 Å. V5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.67 Å. There are a spread of V–F bond distances ranging from 1.89–2.24 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom.
DOI: 10.17188/1193538
title: Materials Data on Sr3Cr2O8 by Materials Project

description: Sr3Cr2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.73 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Cr5+ atom.
DOI: 10.17188/1193539
title: Materials Data on SrMoO4 by Materials Project

description: SrMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.62 Å) and four longer (2.65 Å) Sr–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Mo6+ atom.