cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192535
title: Materials Data on Ba2LiGe3 by Materials Project

description: LiBa2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Ge atoms. There are four shorter (3.58 Å) and two longer (3.60 Å) Li–Ba bond lengths. There are one shorter (2.62 Å) and two longer (2.65 Å) Li–Ge bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing BaLi4Ge8 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.53–3.63 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing BaLi2Ge10 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms.
DOI: 10.17188/1192536
title: Materials Data on Be3Cd4Si3SO12 by Materials Project

description: Be3Cd4Si3SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent CdSO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. Cd2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CdSO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent CdSO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Cd–S bond length is 2.53 Å. All Cd–O bond lengths are 2.24 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent CdSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. S2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms. O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Cd2+, and one Si4+ atom.
DOI: 10.17188/1192537
title: Materials Data on RbTiP2O7 by Materials Project

description: RbTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.48 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1192543
title: Materials Data on K7Nb(SO4)6 by Materials Project

description: K7Nb(SO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 octahedra. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with six equivalent SO4 tetrahedra, and edges with three KO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Nb–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.
DOI: 10.17188/1192544
title: Materials Data on GdPtF7 by Materials Project

description: GdPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.21–2.46 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Pt4+ atom.
DOI: 10.17188/1192545
title: Materials Data on Ba(ScTe2)2 by Materials Project

description: BaSc2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.52–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.91–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.93–3.03 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sc3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 square pyramids.
DOI: 10.17188/1192546
title: Materials Data on Sr3(GeAs2)2 by Materials Project

description: Sr3(GeAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sr–As bond distances ranging from 3.14–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Sr–As bond distances ranging from 3.15–3.26 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sr–As bond distances ranging from 3.15–3.36 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.45–2.54 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Ge–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sr2+ and two equivalent Ge3+ atoms to form AsSr4Ge2 octahedra that share corners with eight AsSr5Ge octahedra and edges with eight AsSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 3–93°. In the second As3- site, As3- is bonded to four Sr2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing AsSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–94°. In the third As3- site, As3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of corner and edge-sharing AsSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the fourth As3- site, As3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of corner and edge-sharing AsSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–93°.
DOI: 10.17188/1192547
title: Materials Data on Rb2NaCr(CN)6 by Materials Project

description: Rb2Na(CN)6Cr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Rb2Na(CN)6 framework. In the Rb2Na(CN)6 framework, Rb1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.44 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.57 Å) Na–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one C2+ atom.
DOI: 10.17188/1192548
title: Materials Data on ThSb by Materials Project

description: ThSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent Sb atoms to form a mixture of corner and edge-sharing ThSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–Sb bond lengths are 3.19 Å. Sb is bonded to six equivalent Th atoms to form a mixture of corner and edge-sharing SbTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192549
title: Materials Data on Zn(AuF4)2 by Materials Project

description: Zn(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. Zn2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Au3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1192551
title: Materials Data on Ca10P6SeO24 by Materials Project

description: Ca10(PO4)6Se crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Se2- and six O2- atoms. The Ca–Se bond length is 3.01 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Ca–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. Se2- is bonded in a distorted octahedral geometry to six equivalent Ca2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1192552
title: Materials Data on Sr2TaN3 by Materials Project

description: Sr2TaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.19 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent TaN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, and edges with three equivalent TaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.60–2.88 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent TaN4 tetrahedra, and edges with three equivalent SrN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 1.91–2.00 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom.
DOI: 10.17188/1192553
title: Materials Data on HoSi2 by Materials Project

description: HoSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. All Ho–Si bond lengths are 3.07 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1192554
title: Materials Data on GeAs2 by Materials Project

description: GeAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two GeAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.49 Å. In the second Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.54 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the second As2- site, As2- is bonded in a 1-coordinate geometry to one Ge4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.53 Å. In the third As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to one Ge4+ and two equivalent As2- atoms. In the fourth As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms.
DOI: 10.17188/1192555
title: Materials Data on Nb5Pt3O by Materials Project

description: Nb5Pt3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to five equivalent Pt and two equivalent O atoms. There are a spread of Nb–Pt bond distances ranging from 2.84–2.89 Å. Both Nb–O bond lengths are 2.30 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Pt atoms. Both Nb–Nb bond lengths are 2.54 Å. All Nb–Pt bond lengths are 2.76 Å. Pt is bonded in a 9-coordinate geometry to nine Nb atoms. O is bonded to six equivalent Nb atoms to form face-sharing ONb6 octahedra.
DOI: 10.17188/1192556
title: Materials Data on ThAs by Materials Project

description: ThAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent As atoms to form a mixture of edge and corner-sharing ThAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–As bond lengths are 3.01 Å. As is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing AsTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192558
title: Materials Data on Ho2Ge5Rh3 by Materials Project

description: Ho2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to six Rh and ten Ge atoms. There are a spread of Ho–Rh bond distances ranging from 3.17–3.58 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.40 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.57 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.75 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, three Rh, and two Ge atoms.
DOI: 10.17188/1192559
title: Materials Data on B3Ru7 by Materials Project

description: Ru7B3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.21 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted water-like geometry to two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. B is bonded in a 6-coordinate geometry to six Ru atoms.
DOI: 10.17188/1192560
title: Materials Data on K3SbSe3 by Materials Project

description: K3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonal bipyramids.
DOI: 10.17188/1192561
title: Materials Data on KAsOF4 by Materials Project

description: KAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and eight F1- atoms. The K–O bond length is 2.87 Å. There are a spread of K–F bond distances ranging from 2.72–3.10 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. Both As–O bond lengths are 1.83 Å. There are a spread of As–F bond distances ranging from 1.79–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.
DOI: 10.17188/1192562
title: Materials Data on UHg2 by Materials Project

description: UHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U and twelve equivalent Hg atoms. Both U–U bond lengths are 3.03 Å. All U–Hg bond lengths are 3.36 Å. Hg is bonded in a distorted q6 geometry to six equivalent U and five equivalent Hg atoms. There are three shorter (2.99 Å) and two longer (3.03 Å) Hg–Hg bond lengths.