cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263154
title: Materials Data on SrTiO3 by Materials Project

description: SrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.79 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1263155
title: Materials Data on CrS by Materials Project

description: CrS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SCr6 pentagonal pyramids.
DOI: 10.17188/1263156
title: Materials Data on GaCuS2 by Materials Project

description: CuGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Cu2 tetrahedra.
DOI: 10.17188/1263157
title: Materials Data on NdSiRu by Materials Project

description: NdRuSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.16 Å) and one longer (3.53 Å) Nd–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1263158
title: Materials Data on Ba3As14 by Materials Project

description: Ba3As14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.44–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.97 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.43–2.53 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form AsBa3As2 square pyramids that share a cornercorner with one AsBa3As2 square pyramid, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, an edgeedge with one AsBa3As2 square pyramid, and edges with two equivalent AsBa3As2 trigonal bipyramids. The As–As bond length is 2.47 Å. In the fourth As+0.43- site, As+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two As+0.43- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three As+0.43- atoms. In the sixth As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form distorted AsBa3As2 trigonal bipyramids that share corners with three equivalent AsBa3As2 square pyramids, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, and edges with two equivalent AsBa3As2 square pyramids. The As–As bond length is 2.46 Å. In the seventh As+0.43- site, As+0.43- is bonded to one Ba2+ and three As+0.43- atoms to form distorted corner-sharing AsBaAs3 tetrahedra.
DOI: 10.17188/1263159
title: Materials Data on DyPS4 by Materials Project

description: DyPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.83 Å) and four longer (3.00 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.90 Å) and four longer (2.91 Å) Dy–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one P5+ atom.
DOI: 10.17188/1263160
title: Materials Data on Ti2SbP by Materials Project

description: Ti2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, corner, and face-sharing TiSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Ti–Sb bond lengths are 2.83 Å. All Ti–P bond lengths are 2.45 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form distorted SbTi6 pentagonal pyramids that share corners with six equivalent PTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. P3- is bonded to six equivalent Ti3+ atoms to form PTi6 octahedra that share corners with six equivalent SbTi6 pentagonal pyramids, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids.
DOI: 10.17188/1263161
title: Materials Data on Zn(CN)2 by Materials Project

description: Zn(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zn(CN)4 cluster and one zinc molecule. In the Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1263162
title: Materials Data on KNbO3 by Materials Project

description: KNbO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1263163
title: Materials Data on Na5SnAs3 by Materials Project

description: Na5SnAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent SnAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.34 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with three equivalent SnAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, edges with two equivalent SnAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.08–3.46 Å. In the fourth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent SnAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, edges with two equivalent SnAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.25–3.39 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SnAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–3.02 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SnAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Sn–As bond distances ranging from 2.64–2.74 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Sn4+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom.
DOI: 10.17188/1263164
title: Materials Data on NbSe3 by Materials Project

description: NbSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbSe3 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.78 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.95 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. There are nine inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to three Nb5+ atoms.
DOI: 10.17188/1263166
title: Materials Data on KCuC2 by Materials Project

description: KCuC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent C1- atoms. All K–C bond lengths are 3.19 Å. Cu1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Cu–C bond lengths are 1.83 Å. C1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1263167
title: Materials Data on RbAlF4 by Materials Project

description: RbAlF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 2.97 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Al3+ atom.
DOI: 10.17188/1263168
title: Materials Data on CaTl3 by Materials Project

description: CaTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Tl atoms to form CaTl12 cuboctahedra that share corners with twelve equivalent CaTl12 cuboctahedra, edges with twenty-four equivalent TlCa4Tl8 cuboctahedra, faces with six equivalent CaTl12 cuboctahedra, and faces with twelve equivalent TlCa4Tl8 cuboctahedra. All Ca–Tl bond lengths are 3.46 Å. Tl is bonded to four equivalent Ca and eight equivalent Tl atoms to form distorted TlCa4Tl8 cuboctahedra that share corners with twelve equivalent TlCa4Tl8 cuboctahedra, edges with eight equivalent CaTl12 cuboctahedra, edges with sixteen equivalent TlCa4Tl8 cuboctahedra, faces with four equivalent CaTl12 cuboctahedra, and faces with fourteen equivalent TlCa4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.46 Å.
DOI: 10.17188/1263169
title: Materials Data on Ho(GeRu)2 by Materials Project

description: Ho(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Ho–Ru bond lengths are 3.26 Å. All Ho–Ge bond lengths are 3.28 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1263171
title: Materials Data on Np(Al2Cu)4 by Materials Project

description: Np(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Np–Cu bond lengths are 3.37 Å. There are four shorter (3.04 Å) and eight longer (3.18 Å) Np–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Np, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.54 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 Np, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Np, four equivalent Cu, and four equivalent Al atoms.
DOI: 10.17188/1263172
title: Materials Data on U2SbN2 by Materials Project

description: U2N2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+4.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent N3- atoms. All U–Sb bond lengths are 3.35 Å. All U–N bond lengths are 2.25 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent U+4.50+ atoms. N3- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.
DOI: 10.17188/1263173
title: Materials Data on BaCd by Materials Project

description: BaCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ba–Cd bond lengths are 3.71 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1263174
title: Materials Data on KPrTe2 by Materials Project

description: KPrTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent PrTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.57 Å. Pr3+ is bonded to six equivalent Te2- atoms to form PrTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Pr–Te bond lengths are 3.23 Å. Te2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing TeK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263175
title: Materials Data on ThTi2O6 by Materials Project

description: ThTi2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded to six O2- atoms to form distorted ThO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent ThO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are two shorter (2.33 Å) and four longer (2.34 Å) Th–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ThO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Th4+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1263176
title: Materials Data on Ca3TeO6 by Materials Project

description: Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form distorted corner-sharing OCa3Te tetrahedra.
DOI: 10.17188/1263177
title: Materials Data on U2Zn17 by Materials Project

description: U2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.12–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty-three ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with twenty ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.86 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.99 Å. In the third Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with eighteen ZnU3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-four ZnU2Zn10 cuboctahedra, edges with five ZnU2Zn10 cuboctahedra, and faces with twenty-one ZnU3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.
DOI: 10.17188/1263178
title: Materials Data on In2Ge2O7 by Materials Project

description: In2Ge2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent InO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ge4+ atom.
DOI: 10.17188/1263179
title: Materials Data on AgCO2 by Materials Project

description: AgCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.61 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C3+ atom.