cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193559
title: Materials Data on TlV2AgO6 by Materials Project

description: AgTl(VO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.42–2.56 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Ag1+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Tl1+ atom.
DOI: 10.17188/1193560
title: Materials Data on Sr2CrO4 by Materials Project

description: Sr2CrO4 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 a spread of Sr–O bond distances ranging from 2.50–2.71 Å. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (2.03 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing OSr5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1193561
title: Materials Data on Co2Te3O8 by Materials Project

description: Co2Te3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.35 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Te4+ atoms to form distorted edge-sharing OCo2Te2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two Te4+ atoms.
DOI: 10.17188/1193562
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1193563
title: Materials Data on Sr2FeMoO6 by Materials Project

description: Sr2FeMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve 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 FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.98 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1193564
title: Materials Data on Sr5Cr3O12F by Materials Project

description: Sr5Cr3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- and one F1- atom to form distorted SrO6F pentagonal bipyramids that share corners with six equivalent SrO6F pentagonal bipyramids, corners with four equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.54–2.77 Å. The Sr–F bond length is 2.48 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 2.60–2.99 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent SrO6F pentagonal bipyramids and an edgeedge with one SrO6F pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1193565
title: Materials Data on TbTl3 by Materials Project

description: TbTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Tl atoms to form TbTl12 cuboctahedra that share corners with twelve equivalent TbTl12 cuboctahedra, edges with twenty-four equivalent TlTb4Tl8 cuboctahedra, faces with six equivalent TbTl12 cuboctahedra, and faces with twelve equivalent TlTb4Tl8 cuboctahedra. All Tb–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Tb and eight equivalent Tl atoms to form distorted TlTb4Tl8 cuboctahedra that share corners with twelve equivalent TlTb4Tl8 cuboctahedra, edges with eight equivalent TbTl12 cuboctahedra, edges with sixteen equivalent TlTb4Tl8 cuboctahedra, faces with four equivalent TbTl12 cuboctahedra, and faces with fourteen equivalent TlTb4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.
DOI: 10.17188/1193566
title: Materials Data on Li2VSiO5 by Materials Project

description: Li2VOSiO4 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 SiO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.08 Å) and two longer (2.47 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. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate 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 Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi trigonal pyramids.
DOI: 10.17188/1193567
title: Materials Data on BaNd2Mn2O7 by Materials Project

description: BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.99 Å) Ba–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.85 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Nd3+ and one Mn3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193568
title: Materials Data on La2CoIrO6 by Materials Project

description: La2CoIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are four shorter (2.04 Å) and two longer (2.06 Å) Ir–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ir4+, and one Co2+ atom to form distorted corner-sharing OLa2CoIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Co2+ atom.
DOI: 10.17188/1193569
title: Materials Data on PrCrO4 by Materials Project

description: PrCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.54 Å) Pr–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Cr5+ atom.
DOI: 10.17188/1193570
title: Materials Data on Rb2WO4 by Materials Project

description: Rb2WO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.41 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom.
DOI: 10.17188/1193571
title: Materials Data on K3(FeO2)2 by Materials Project

description: K3(FeO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.70 Å. Fe+2.50+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.00 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing OK4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1193572
title: Materials Data on CaV4O9 by Materials Project

description: CaV4O9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent V4+ atoms.
DOI: 10.17188/1193573
title: Materials Data on Ba3W2O9 by Materials Project

description: Ba3W2O9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with four equivalent WO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ba–O bond distances ranging from 2.87–3.09 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and a faceface with one WO6 octahedra. There is three shorter (1.85 Å) and three longer (2.11 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one W6+ atom.
DOI: 10.17188/1193574
title: Materials Data on RbFe(MoO4)2 by Materials Project

description: RbFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.19 Å) and six longer (3.37 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1193575
title: Materials Data on Na4Mn2O5 by Materials Project

description: Na4Mn2O5 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent MnO5 square pyramids, corners with five equivalent NaO5 trigonal bipyramids, edges with three equivalent MnO5 square pyramids, and edges with five equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with eight equivalent NaO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–22°.
DOI: 10.17188/1193576
title: Materials Data on MoP2 by Materials Project

description: MoP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo6+ is bonded to seven P3- atoms to form a mixture of distorted edge, face, and corner-sharing MoP7 pentagonal bipyramids. There are two shorter (2.49 Å) and five longer (2.50 Å) Mo–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Mo6+ and one P3- atom. The P–P bond length is 2.17 Å. In the second P3- site, P3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mo6+ and one P3- atom.
DOI: 10.17188/1193577
title: Materials Data on Mn3Cd2O8 by Materials Project

description: Cd2Mn3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1193578
title: Materials Data on Rb2NaMnO4 by Materials Project

description: Rb2NaMnO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the second Rb site, Rb is bonded to seven O atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one MnO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, edges with three equivalent MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.88–3.11 Å. Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent RbO7 pentagonal bipyramids, corners with three equivalent MnO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.71 Å) and three longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb, two equivalent Na, and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to five Rb and one Mn atom. In the third O site, O is bonded in a 6-coordinate geometry to four Rb, one Na, and one Mn atom.
DOI: 10.17188/1193579
title: Materials Data on MgWO4 by Materials Project

description: MgWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are four shorter (2.10 Å) and two longer (2.17 Å) Mg–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W6+ atom.