Materials Data on Ca2Mn7Si10H12O35 by Materials Project

Abstract

Ca2Mn7Si10H12O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four SiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.16–2.36 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.36 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.18–2.33 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 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 distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two Mn2+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two Mn2+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn2+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mn2+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.