DOE OSTI2020
Ca2YbF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca2YbF7 sheet oriented in the (1, 1, -1) direction. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.74–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.64–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.50–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.70–2.42 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.49–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) Ca–F bond length. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.90 Å) Ca–F bond length. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.99 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.73–3.08 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.47–2.11 Å. In the second Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.98 Å. In the third Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Yb–F bond distances ranging from 1.65–2.81 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.46–2.11 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.93 Å. There are thirty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Yb3+ atom. In the seventh F1- site, F1- is bonded in a 12-coordinate geometry to three Ca2+, three Yb3+, and six F1- atoms. There are a spread of F–F bond distances ranging from 2.23–2.98 Å. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the ninth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one F1- atom. The F–F bond length is 2.48 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-third F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ca2+ and three F1- atoms. The F–F bond length is 2.11 Å. In the twenty-fifth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ and one F1- atom. In the twenty-seventh F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ca2+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Yb3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom.