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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
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
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
Na2Mo(HO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.51 Å) and one longer (2.67 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.26–2.30 Å. Mo4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Mo4+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids.
(K5Mo6Te2(HO2)18)2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one K5Mo6Te2(HO2)18 framework. In the K5Mo6Te2(HO2)18 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.84 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are eighteen 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom.