DOE OSTI2020
NiSi2O6 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. In the third Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the fourth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the fifth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. In the sixth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. In the seventh Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the eighth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NiO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Si4+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one Si4+ atom.