cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730467
title: Materials Data on Na4Ca4Be4AlSi7(O6F)4 by Materials Project

description: Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are one shorter (2.40 Å) and one longer (2.68 Å) Na–F bond lengths. Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.55 Å. Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and two longer (1.66 Å) Be–O bond length. The Be–F bond length is 1.59 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent BeO3F tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO3F tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Be, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Be, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Be, and one Si atom. F is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one Be atom.
DOI: 10.6073/pasta/df0a19ba471b03105efaf9c443801664
title: Jornada Basin LTER: Wireless meteorological station at NPP M-WELL site: Daily summary data: 2013 - ongoing

description: Daily summary data at NPP M-WELL met station. Average/maximum/minimum air temperature; average/maximum relative humidity and wind speed and average wind direction. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP M-WELL site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1730468
title: Materials Data on Li2ZnIn by Materials Project

description: Li2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2ZnIn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Zn and one In atom. The Li–Zn bond length is 2.82 Å. The Li–In bond length is 2.84 Å. Zn is bonded in a linear geometry to two equivalent Li atoms. In is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1730469
title: Materials Data on Cs2LiSmCl6 by Materials Project

description: Cs2LiSmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent SmCl6 octahedra. All Cs–Cl bond lengths are 3.79 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.65 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Sm3+ atom.
DOI: 10.17188/1730470
title: Materials Data on Cs2TlAuCl6 by Materials Project

description: Cs2AuTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.82 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.60 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.80 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1730471
title: Materials Data on MnZn(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730472
title: Materials Data on YCu3PbSe4 by Materials Project

description: YCu3PbSe4 is Matlockite-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.85 Å. Se2- is bonded in a 5-coordinate geometry to one Y3+, three equivalent Cu1+, and one Pb2+ atom.
DOI: 10.17188/1730473
title: Materials Data on Zn3Si4(MoO7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730474
title: Materials Data on NdZnPd by Materials Project

description: NdPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (3.02 Å) and one longer (3.05 Å) Nd–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.32 Å) Nd–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.69 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.89 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Nd and four Pd atoms.
DOI: 10.17188/1730475
title: Materials Data on SmGaPd by Materials Project

description: SmPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six equivalent Pd and six equivalent Ga atoms. There are a spread of Sm–Pd bond distances ranging from 2.98–3.43 Å. There are three shorter (3.16 Å) and three longer (3.24 Å) Sm–Ga bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.81 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Pd atoms.
DOI: 10.17188/1730476
title: Materials Data on K3Nb6SBr17 by Materials Project

description: K3Nb6SBr17 crystallizes in the monoclinic C2/c 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 ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–4.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.93 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms.
DOI: 10.17188/1730477
title: Materials Data on NaCa2IO6 by Materials Project

description: NaCa2O6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Ca, and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.90 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°.
DOI: 10.17188/1730478
title: Materials Data on Yb2Mn12P7 by Materials Project

description: Yb2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Yb–P bond lengths are 2.80 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent P atoms. All Yb–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.38 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.25–2.32 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1730479
title: Materials Data on LiMnF4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730480
title: Materials Data on Zn5Co19O32 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730481
title: Materials Data on Mg2AgHg by Materials Project

description: Mg2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Mg–Ag bond lengths are 2.95 Å. All Mg–Hg bond lengths are 2.95 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1730482
title: Materials Data on V8CuO20 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730483
title: Materials Data on SrC4(SO)4 by Materials Project

description: SrC4(SO)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SrC4(SO)4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.57 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C+3.50+ and one O2- atom. The S–O bond length is 1.89 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent S2- atoms to form corner-sharing OSr2S2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S2- atom.
DOI: 10.6073/pasta/3cb430b76df54fd73af7d1510815f889
title: Jornada Basin LTER: Wireless meteorological station at NPP P-TOBO site: Daily summary data: 2013 - ongoing

description: Daily summary data at NPP P-TOBO met station. Average/maximum/minimum air temperature; average/maximum relative humidity and wind speed and average wind direction; solar radiation; albedo. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP P-TOBO site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1730485
title: Materials Data on AmIO by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5281/zenodo.4491721
title: ET+T+BO

description: Dataset
DOI: 10.17188/1730486
title: Materials Data on La6Al5Fe9 by Materials Project

description: La6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.21 Å. There are a spread of La–Al bond distances ranging from 3.35–3.41 Å. In the second La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.13 Å) and four longer (3.27 Å) La–Fe bond lengths. There are four shorter (3.30 Å) and one longer (3.44 Å) La–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form FeLa2Al2Fe8 cuboctahedra that share corners with four FeLa2Al2Fe8 cuboctahedra, edges with four equivalent FeLa3Al3Fe6 cuboctahedra, and faces with fifteen FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. Both Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded to three La, six Fe, and three equivalent Al atoms to form distorted FeLa3Al3Fe6 cuboctahedra that share corners with seven equivalent FeLa3Al3Fe6 cuboctahedra, edges with four equivalent FeLa2Al2Fe8 cuboctahedra, and faces with fourteen FeLa2Al2Fe8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.53 Å) and two longer (2.61 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.
DOI: 10.5281/zenodo.4491720
title: ET+T+BO

description: Dataset
DOI: 10.17188/1730487
title: Materials Data on CeCdPd by Materials Project

description: CePdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.41 Å) Ce–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms.
DOI: 10.17188/1730488
title: Materials Data on LiMnP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1730489
title: Materials Data on Nb2CuS4 by Materials Project

description: Nb2CuS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.78 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–S bond distances ranging from 2.28–2.68 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted SNb3Cu tetrahedra that share corners with two equivalent SNb3Cu tetrahedra, corners with two equivalent SNb5 trigonal bipyramids, and edges with three equivalent SNb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded to five Nb+3.50+ atoms to form distorted SNb5 trigonal bipyramids that share corners with two equivalent SNb3Cu tetrahedra, edges with three equivalent SNb3Cu tetrahedra, and edges with four equivalent SNb5 trigonal bipyramids.
DOI: 10.17188/1730490
title: Materials Data on Cr(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations