cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673960
title: Materials Data on KB6H2OF6 by Materials Project

description: KB4H2OF4(FB1)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight boron monofluoride molecules and one KB4H2OF4 sheet oriented in the (1, 0, 0) direction. In the KB4H2OF4 sheet, K is bonded in a 7-coordinate geometry to two equivalent O and five F atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.73–3.20 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent K and one B atom. In the second F site, F is bonded in a single-bond geometry to one K and one B atom. In the third F site, F is bonded in a single-bond geometry to one K and one B atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one B atom.
DOI: 10.17188/1673961
title: Materials Data on Ca2Al2SiO7 by Materials Project

description: Ca2Al2SiO7 crystallizes in the monoclinic P2_1 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 2.39–3.03 Å. In the second 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 2.40–2.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1673962
title: Materials Data on NaPr3Ge4O13 by Materials Project

description: NaPr3Ge4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.86 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.65 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.68 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pr3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Pr3+, and one Ge4+ atom.
DOI: 10.17188/1673963
title: Materials Data on Rb2Cu4H5(SO5)4 by Materials Project

description: Rb2Cu4H3(S2O9)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Rb2Cu4H3(S2O9)2 framework. In the Rb2Cu4H3(S2O9)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.90 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to four O2- atoms to form distorted edge-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.16 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.25+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+ and one S6+ atom.
DOI: 10.17188/1673965
title: Materials Data on NaLa2TaTi2O12 by Materials Project

description: NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.46 Å. Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Ti atom. In the third O site, O is bonded to four equivalent La, one Ti, and one Ta atom to form a mixture of distorted edge and corner-sharing OLa4TaTi octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent La and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the eighth O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 trigonal pyramids. In the ninth O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms.
DOI: 10.17188/1673967
title: Materials Data on EuAg(WO4)2 by Materials Project

description: EuAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.65 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.24 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1673968
title: Materials Data on Mg2GaAu by Materials Project

description: Mg2AuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AuGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Au and one Ga atom. The Mg–Au bond length is 2.58 Å. The Mg–Ga bond length is 2.71 Å. Au is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1673969
title: Materials Data on Li3Fe4(OF3)3 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: 10.17188/1673970
title: Materials Data on Pr(Mg4Al3)4 by Materials Project

description: Pr(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Pr, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Pr bond length is 3.40 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.25 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.36 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Pr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.31 Å. The Mg–Pr bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pr, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.33 Å. Pr is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.23 Å) and six longer (3.27 Å) Pr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Pr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Pr, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1673971
title: Materials Data on RbCaMg6 by Materials Project

description: RbCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to two equivalent Ca and ten Mg atoms to form RbCa2Mg10 cuboctahedra that share corners with six equivalent RbCa2Mg10 cuboctahedra, edges with four equivalent CaRb2Mg10 cuboctahedra, faces with two equivalent RbCa2Mg10 cuboctahedra, and faces with two equivalent CaRb2Mg10 cuboctahedra. Both Rb–Ca bond lengths are 3.56 Å. There are a spread of Rb–Mg bond distances ranging from 3.44–3.59 Å. Ca is bonded to two equivalent Rb and ten Mg atoms to form CaRb2Mg10 cuboctahedra that share corners with six equivalent CaRb2Mg10 cuboctahedra, edges with four equivalent RbCa2Mg10 cuboctahedra, faces with two equivalent RbCa2Mg10 cuboctahedra, and faces with two equivalent CaRb2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.33–3.70 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Rb, two equivalent Ca, and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.54 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and four equivalent Mg atoms. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, two equivalent Ca, and two equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and four equivalent Mg atoms.
DOI: 10.17188/1673972
title: Materials Data on Mg5FeN4 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: 10.17188/1673974
title: Materials Data on CBrN3O by Materials Project

description: CN3OBr crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.98 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.98 Å. In the third N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Br1- atoms. There are a spread of N–O bond distances ranging from 2.93–3.22 Å. There are a spread of N–Br bond distances ranging from 2.97–3.61 Å. O2- is bonded in a single-bond geometry to one C4+, three equivalent N+0.33-, and one Br1- atom. The O–Br bond length is 2.91 Å. Br1- is bonded in a 3-coordinate geometry to five N+0.33- and one O2- atom.
DOI: 10.17188/1673975
title: Materials Data on Sr5(RuN3)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: 10.17188/1673976
title: Materials Data on Li2Ni3O3F2 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: 10.17188/1673977
title: Materials Data on Er6TeO12 by Materials Project

description: Er6TeO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Er–O bond distances ranging from 2.17–2.39 Å. In the second Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.43 Å. In the third Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Er–O bond distances ranging from 2.14–2.56 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ErO6 pentagonal pyramids and edges with two equivalent ErO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Er3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Er3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Er3+ atoms.
DOI: 10.17188/1673978
title: Materials Data on NaAs4IO6 by Materials Project

description: Na(As2O3)2I crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one hydriodic acid molecule and one Na(As2O3)2 sheet oriented in the (0, 0, 1) direction. In the Na(As2O3)2 sheet, Na1+ is bonded to twelve equivalent O2- atoms to form edge-sharing NaO12 cuboctahedra. All Na–O bond lengths are 3.13 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.84 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ and two equivalent As3+ atoms.
DOI: 10.17188/1673979
title: Materials Data on MgVWS4 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: 10.17188/1673980
title: Materials Data on TiBC by Materials Project

description: CBTi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to six equivalent B and six equivalent C atoms to form a mixture of face and edge-sharing TiB6C6 cuboctahedra. All Ti–B bond lengths are 2.41 Å. All Ti–C bond lengths are 2.41 Å. B is bonded in a trigonal planar geometry to six equivalent Ti and three equivalent C atoms. All B–C bond lengths are 1.63 Å. C is bonded in a trigonal planar geometry to six equivalent Ti and three equivalent B atoms.
DOI: 10.17188/1673981
title: Materials Data on CaMo5O8 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